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/vhl_zz6-bc048990/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz6-bc048990/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUCAUGGGCAGAUCGUCCCCUCGUGGUCUGAGUCCGCCUUUAAACCAUAAAUCCAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUCAUGGGCAGAUCGUCCCCUCGUGGUCUGAGUCCGCCUUUAAACCAUAAAUCCAAGAUAGUAAGUGCAAUCU 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((..............))).(((((((........)))))))........((((.....))))....((((.((....)).))))_ nucl1: 5, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 4, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 3, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 29, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 25, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 24, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 55, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 77, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 76, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 74, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 73, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 72, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 71, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 88 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 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/vhl_zz6-bc048990/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz6-bc048990/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUCAUGGGCAGAUCGUCCCCUCGUGGUCUGAGUCCGCCUUUAAACCAUAAAUCCAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUCAUGGGCAGAUCGUCCCCUCGUGGUCUGAGUCCGCCUUUAAACCAUAAAUCCAAGAUAGUAAGUGCAAUCU 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((..............))).(((((((........)))))))........((((.....))))....((((.((....)).))))_ nucl1: 5, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 4, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 3, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 29, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 25, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 24, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 55, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 77, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 76, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 74, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 73, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 72, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 71, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 88 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 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/vhl_zz6-bc048990/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz6-bc048990/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUCAUGGGCAGAUCGUCCCCUCGUGGUCUGAGUCCGCCUUUAAACCAUAAAUCCAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUCAUGGGCAGAUCGUCCCCUCGUGGUCUGAGUCCGCCUUUAAACCAUAAAUCCAAGAUAGUAAGUGCAAUCU 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((..............))).(((((((........)))))))........((((.....))))....((((.((....)).))))_ nucl1: 5, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 4, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 3, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 29, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 25, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 24, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 55, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 77, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 76, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 74, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 73, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 72, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 71, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 88 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 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/vhl_zz6-bc048990/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz6-bc048990/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUCAUGGGCAGAUCGUCCCCUCGUGGUCUGAGUCCGCCUUUAAACCAUAAAUCCAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUCAUGGGCAGAUCGUCCCCUCGUGGUCUGAGUCCGCCUUUAAACCAUAAAUCCAAGAUAGUAAGUGCAAUCU 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((..............))).(((((((........)))))))........((((.....))))....((((.((....)).))))_ nucl1: 5, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 4, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 3, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 29, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 25, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 24, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 55, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 77, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 76, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 74, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 73, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 72, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 71, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 88 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 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/vhl_zz6-bc048990/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz6-bc048990/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUCAUGGGCAGAUCGUCCCCUCGUGGUCUGAGUCCGCCUUUAAACCAUAAAUCCAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUCAUGGGCAGAUCGUCCCCUCGUGGUCUGAGUCCGCCUUUAAACCAUAAAUCCAAGAUAGUAAGUGCAAUCU 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((..............))).(((((((........)))))))........((((.....))))....((((.((....)).))))_ nucl1: 5, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 4, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 3, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 29, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 25, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 24, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 55, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 77, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 76, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 74, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 73, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 72, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 71, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 88 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 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/vhl_zz6-bc048990/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz6-bc048990/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUCAUGGGCAGAUCGUCCCCUCGUGGUCUGAGUCCGCCUUUAAACCAUAAAUCCAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUCAUGGGCAGAUCGUCCCCUCGUGGUCUGAGUCCGCCUUUAAACCAUAAAUCCAAGAUAGUAAGUGCAAUCU 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((..............))).(((((((........)))))))........((((.....))))....((((.((....)).))))_ nucl1: 5, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 4, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 3, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 29, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 25, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 24, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 55, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 77, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 76, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 74, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 73, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 72, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 71, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 88 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 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/vhl_zz6-bc048990/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz6-bc048990/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUCAUGGGCAGAUCGUCCCCUCGUGGUCUGAGUCCGCCUUUAAACCAUAAAUCCAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUCAUGGGCAGAUCGUCCCCUCGUGGUCUGAGUCCGCCUUUAAACCAUAAAUCCAAGAUAGUAAGUGCAAUCU 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((..............))).(((((((........)))))))........((((.....))))....((((.((....)).))))_ nucl1: 5, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 4, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 3, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 29, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 25, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 24, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 55, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 77, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 76, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 74, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 73, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 72, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 71, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 88 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 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/vhl_zz6-bc048990/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz6-bc048990/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUCAUGGGCAGAUCGUCCCCUCGUGGUCUGAGUCCGCCUUUAAACCAUAAAUCCAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUCAUGGGCAGAUCGUCCCCUCGUGGUCUGAGUCCGCCUUUAAACCAUAAAUCCAAGAUAGUAAGUGCAAUCU 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((..............))).(((((((........)))))))........((((.....))))....((((.((....)).))))_ nucl1: 5, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 4, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 3, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 29, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 25, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 24, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 55, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 77, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 76, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 74, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 73, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 72, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 71, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 88 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 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/vhl_zz6-bc048990/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz6-bc048990/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUCAUGGGCAGAUCGUCCCCUCGUGGUCUGAGUCCGCCUUUAAACCAUAAAUCCAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUCAUGGGCAGAUCGUCCCCUCGUGGUCUGAGUCCGCCUUUAAACCAUAAAUCCAAGAUAGUAAGUGCAAUCU 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((..............))).(((((((........)))))))........((((.....))))....((((.((....)).))))_ nucl1: 5, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 4, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 3, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 29, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 25, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 24, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 55, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 77, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 76, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 74, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 73, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 72, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 71, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 88 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 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/vhl_zz6-bc048990/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz6-bc048990/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUCAUGGGCAGAUCGUCCCCUCGUGGUCUGAGUCCGCCUUUAAACCAUAAAUCCAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUCAUGGGCAGAUCGUCCCCUCGUGGUCUGAGUCCGCCUUUAAACCAUAAAUCCAAGAUAGUAAGUGCAAUCU 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((..............))).(((((((........)))))))........((((.....))))....((((.((....)).))))_ nucl1: 5, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 4, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 3, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 29, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 25, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 24, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 55, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 77, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 76, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 74, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 73, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 72, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 71, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 88 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 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: -356.786422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.786422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.786422 (E_RNA) where: Base-Base interactions energy: -10.130 where: short stacking energy: -10.130 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -356.786422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.786422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.786422 (E_RNA) where: Base-Base interactions energy: -10.130 where: short stacking energy: -10.130 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -356.786422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.786422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.786422 (E_RNA) where: Base-Base interactions energy: -10.130 where: short stacking energy: -10.130 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -356.786422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.786422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.786422 (E_RNA) where: Base-Base interactions energy: -10.130 where: short stacking energy: -10.130 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -356.786422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.786422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.786422 (E_RNA) where: Base-Base interactions energy: -10.130 where: short stacking energy: -10.130 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -356.786422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.786422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.786422 (E_RNA) where: Base-Base interactions energy: -10.130 where: short stacking energy: -10.130 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -356.786422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.786422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.786422 (E_RNA) where: Base-Base interactions energy: -10.130 where: short stacking energy: -10.130 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -356.786422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.786422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.786422 (E_RNA) where: Base-Base interactions energy: -10.130 where: short stacking energy: -10.130 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -356.786422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.786422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.786422 (E_RNA) where: Base-Base interactions energy: -10.130 where: short stacking energy: -10.130 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -356.786422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.786422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.786422 (E_RNA) where: Base-Base interactions energy: -10.130 where: short stacking energy: -10.130 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -518.894499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.894499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.894499 (E_RNA) where: Base-Base interactions energy: -276.143 where: short stacking energy: -176.941 Base-Backbone interact. energy: 1.471 local terms energy: -244.222101 where: bonds (distance) C4'-P energy: -57.299 bonds (distance) P-C4' energy: -56.642 flat angles C4'-P-C4' energy: -60.301 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -439.576273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.576273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.576273 (E_RNA) where: Base-Base interactions energy: -181.903 where: short stacking energy: -178.902 Base-Backbone interact. energy: 1.157 local terms energy: -258.830255 where: bonds (distance) C4'-P energy: -58.227 bonds (distance) P-C4' energy: -60.396 flat angles C4'-P-C4' energy: -55.973 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -410.631469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.631469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.831469 (E_RNA) where: Base-Base interactions energy: -173.437 where: short stacking energy: -161.587 Base-Backbone interact. energy: 0.900 local terms energy: -236.293940 where: bonds (distance) C4'-P energy: -54.436 bonds (distance) P-C4' energy: -59.997 flat angles C4'-P-C4' energy: -54.203 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -37.152 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -368.978190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.978190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.978190 (E_RNA) where: Base-Base interactions energy: -150.348 where: short stacking energy: -134.349 Base-Backbone interact. energy: -0.670 local terms energy: -217.960213 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -41.160 tors. eta vs tors. theta energy: -24.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -368.601839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.601839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.601839 (E_RNA) where: Base-Base interactions energy: -160.656 where: short stacking energy: -136.608 Base-Backbone interact. energy: -3.144 local terms energy: -204.801724 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -60.880 flat angles C4'-P-C4' energy: -52.665 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -24.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -374.311792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.311792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.111792 (E_RNA) where: Base-Base interactions energy: -167.311 where: short stacking energy: -113.543 Base-Backbone interact. energy: 0.144 local terms energy: -199.944732 where: bonds (distance) C4'-P energy: -54.073 bonds (distance) P-C4' energy: -60.508 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -2.235 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -356.638588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.638588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.638588 (E_RNA) where: Base-Base interactions energy: -12.333 where: short stacking energy: -12.333 Base-Backbone interact. energy: -0.000 local terms energy: -344.305653 where: bonds (distance) C4'-P energy: -85.266 bonds (distance) P-C4' energy: -80.258 flat angles C4'-P-C4' energy: -64.619 flat angles P-C4'-P energy: -74.627 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -356.637966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.637966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.637966 (E_RNA) where: Base-Base interactions energy: -12.332 where: short stacking energy: -12.332 Base-Backbone interact. energy: -0.000 local terms energy: -344.305653 where: bonds (distance) C4'-P energy: -85.266 bonds (distance) P-C4' energy: -80.258 flat angles C4'-P-C4' energy: -64.619 flat angles P-C4'-P energy: -74.627 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -354.528721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.528721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.528721 (E_RNA) where: Base-Base interactions energy: -11.952 where: short stacking energy: -11.952 Base-Backbone interact. energy: -0.000 local terms energy: -342.577104 where: bonds (distance) C4'-P energy: -85.617 bonds (distance) P-C4' energy: -77.776 flat angles C4'-P-C4' energy: -65.209 flat angles P-C4'-P energy: -74.438 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -354.363804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.363804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.363804 (E_RNA) where: Base-Base interactions energy: -11.947 where: short stacking energy: -11.947 Base-Backbone interact. energy: -0.000 local terms energy: -342.416600 where: bonds (distance) C4'-P energy: -85.617 bonds (distance) P-C4' energy: -77.776 flat angles C4'-P-C4' energy: -65.049 flat angles P-C4'-P energy: -74.438 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -561.550000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.550000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.550000 (E_RNA) where: Base-Base interactions energy: -290.388 where: short stacking energy: -197.564 Base-Backbone interact. energy: -1.350 local terms energy: -269.811360 where: bonds (distance) C4'-P energy: -55.136 bonds (distance) P-C4' energy: -58.122 flat angles C4'-P-C4' energy: -62.109 flat angles P-C4'-P energy: -47.618 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -463.009820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.009820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.009820 (E_RNA) where: Base-Base interactions energy: -233.003 where: short stacking energy: -165.932 Base-Backbone interact. energy: -0.429 local terms energy: -229.578176 where: bonds (distance) C4'-P energy: -50.954 bonds (distance) P-C4' energy: -59.286 flat angles C4'-P-C4' energy: -49.383 flat angles P-C4'-P energy: -39.239 tors. eta vs tors. theta energy: -30.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -497.239431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.239431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.039431 (E_RNA) where: Base-Base interactions energy: -253.903 where: short stacking energy: -175.290 Base-Backbone interact. energy: -1.469 local terms energy: -234.668101 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -49.222 flat angles C4'-P-C4' energy: -62.326 flat angles P-C4'-P energy: -40.215 tors. eta vs tors. theta energy: -35.174 Dist. restrs. and SS energy: -7.200 (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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -434.984547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.984547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.984547 (E_RNA) where: Base-Base interactions energy: -208.124 where: short stacking energy: -156.774 Base-Backbone interact. energy: -1.079 local terms energy: -225.781090 where: bonds (distance) C4'-P energy: -58.439 bonds (distance) P-C4' energy: -57.753 flat angles C4'-P-C4' energy: -52.384 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -21.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -390.805148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.805148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.805148 (E_RNA) where: Base-Base interactions energy: -178.170 where: short stacking energy: -147.612 Base-Backbone interact. energy: -0.396 local terms energy: -212.239870 where: bonds (distance) C4'-P energy: -51.213 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -52.267 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -26.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -335.954614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.954614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.154614 (E_RNA) where: Base-Base interactions energy: -145.195 where: short stacking energy: -111.441 Base-Backbone interact. energy: 2.938 local terms energy: -191.897672 where: bonds (distance) C4'-P energy: -59.592 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -5.032 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -361.498832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.498832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.498832 (E_RNA) where: Base-Base interactions energy: -162.778 where: short stacking energy: -103.294 Base-Backbone interact. energy: -0.820 local terms energy: -188.900760 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -20.632 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -311.372507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.372507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.772507 (E_RNA) where: Base-Base interactions energy: -111.898 where: short stacking energy: -86.477 Base-Backbone interact. energy: 1.466 local terms energy: -179.340503 where: bonds (distance) C4'-P energy: -50.909 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -8.410 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -371.500617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.500617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.300617 (E_RNA) where: Base-Base interactions energy: -173.839 where: short stacking energy: -94.273 Base-Backbone interact. energy: -1.099 local terms energy: -171.362275 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -64.908 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -10.218 Dist. restrs. and SS energy: -25.200 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -269.318625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.318625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.318625 (E_RNA) where: Base-Base interactions energy: -93.938 where: short stacking energy: -59.046 Base-Backbone interact. energy: 0.315 local terms energy: -148.695374 where: bonds (distance) C4'-P energy: -49.930 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: 13.647 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -615.004758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.004758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.004758 (E_RNA) where: Base-Base interactions energy: -361.878 where: short stacking energy: -182.414 Base-Backbone interact. energy: -0.489 local terms energy: -252.637221 where: bonds (distance) C4'-P energy: -58.392 bonds (distance) P-C4' energy: -56.954 flat angles C4'-P-C4' energy: -49.961 flat angles P-C4'-P energy: -40.822 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -485.679730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.679730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.679730 (E_RNA) where: Base-Base interactions energy: -221.951 where: short stacking energy: -180.221 Base-Backbone interact. energy: -2.553 local terms energy: -261.175770 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -58.419 flat angles C4'-P-C4' energy: -62.887 flat angles P-C4'-P energy: -44.917 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -556.632252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.632252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.432252 (E_RNA) where: Base-Base interactions energy: -283.955 where: short stacking energy: -142.389 Base-Backbone interact. energy: -2.320 local terms energy: -227.157195 where: bonds (distance) C4'-P energy: -48.993 bonds (distance) P-C4' energy: -55.021 flat angles C4'-P-C4' energy: -53.827 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -31.699 Dist. restrs. and SS energy: -43.200 (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: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -536.981123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.981123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.581123 (E_RNA) where: Base-Base interactions energy: -302.275 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.410 local terms energy: -219.896111 where: bonds (distance) C4'-P energy: -50.194 bonds (distance) P-C4' energy: -53.921 flat angles C4'-P-C4' energy: -50.635 flat angles P-C4'-P energy: -36.551 tors. eta vs tors. theta energy: -28.596 Dist. restrs. and SS energy: -14.400 (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: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -407.954001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.954001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.154001 (E_RNA) where: Base-Base interactions energy: -186.243 where: short stacking energy: -150.723 Base-Backbone interact. energy: 0.711 local terms energy: -211.621714 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -57.120 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -37.930 tors. eta vs tors. theta energy: -27.490 Dist. restrs. and SS energy: -10.800 (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: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -337.952996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.952996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.952996 (E_RNA) where: Base-Base interactions energy: -129.957 where: short stacking energy: -96.932 Base-Backbone interact. energy: -0.109 local terms energy: -207.887507 where: bonds (distance) C4'-P energy: -55.010 bonds (distance) P-C4' energy: -56.819 flat angles C4'-P-C4' energy: -49.517 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -10.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -523.802361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.802361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.202361 (E_RNA) where: Base-Base interactions energy: -268.970 where: short stacking energy: -140.367 Base-Backbone interact. energy: -0.028 local terms energy: -197.204002 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -48.114 flat angles C4'-P-C4' energy: -48.530 flat angles P-C4'-P energy: -37.115 tors. eta vs tors. theta energy: -18.829 Dist. restrs. and SS energy: -57.600 (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: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -377.288321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.288321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.088321 (E_RNA) where: Base-Base interactions energy: -175.140 where: short stacking energy: -97.445 Base-Backbone interact. energy: 0.252 local terms energy: -186.200171 where: bonds (distance) C4'-P energy: -47.639 bonds (distance) P-C4' energy: -60.224 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -12.838 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -279.321989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.321989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.921989 (E_RNA) where: Base-Base interactions energy: -110.629 where: short stacking energy: -82.906 Base-Backbone interact. energy: -0.406 local terms energy: -153.887125 where: bonds (distance) C4'-P energy: -49.913 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: 4.224 Dist. restrs. and SS energy: -14.400 (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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -353.239046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.239046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.039046 (E_RNA) where: Base-Base interactions energy: -155.977 where: short stacking energy: -72.396 Base-Backbone interact. energy: -3.269 local terms energy: -159.793072 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: 3.729 Dist. restrs. and SS energy: -34.200 (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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -704.323685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.323685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.323685 (E_RNA) where: Base-Base interactions energy: -426.706 where: short stacking energy: -212.323 Base-Backbone interact. energy: -0.863 local terms energy: -276.754747 where: bonds (distance) C4'-P energy: -63.947 bonds (distance) P-C4' energy: -48.842 flat angles C4'-P-C4' energy: -62.181 flat angles P-C4'-P energy: -43.620 tors. eta vs tors. theta energy: -58.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -657.386487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.386487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.186487 (E_RNA) where: Base-Base interactions energy: -364.181 where: short stacking energy: -166.262 Base-Backbone interact. energy: -0.847 local terms energy: -249.158161 where: bonds (distance) C4'-P energy: -58.499 bonds (distance) P-C4' energy: -61.403 flat angles C4'-P-C4' energy: -53.507 flat angles P-C4'-P energy: -40.781 tors. eta vs tors. theta energy: -34.969 Dist. restrs. and SS energy: -43.200 (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: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -507.907874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.907874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.907874 (E_RNA) where: Base-Base interactions energy: -249.604 where: short stacking energy: -143.978 Base-Backbone interact. energy: -1.556 local terms energy: -247.747504 where: bonds (distance) C4'-P energy: -60.810 bonds (distance) P-C4' energy: -51.097 flat angles C4'-P-C4' energy: -58.122 flat angles P-C4'-P energy: -41.366 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -555.118944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.118944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.518944 (E_RNA) where: Base-Base interactions energy: -302.373 where: short stacking energy: -161.070 Base-Backbone interact. energy: 0.195 local terms energy: -231.340967 where: bonds (distance) C4'-P energy: -59.078 bonds (distance) P-C4' energy: -56.171 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -36.326 Dist. restrs. and SS energy: -21.600 (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: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -458.675437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.675437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.075437 (E_RNA) where: Base-Base interactions energy: -225.013 where: short stacking energy: -133.221 Base-Backbone interact. energy: -0.556 local terms energy: -193.506316 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -53.736 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -23.371 Dist. restrs. and SS energy: -39.600 (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: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -558.668519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.668519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.468519 (E_RNA) where: Base-Base interactions energy: -286.956 where: short stacking energy: -135.772 Base-Backbone interact. energy: -0.818 local terms energy: -209.694954 where: bonds (distance) C4'-P energy: -52.392 bonds (distance) P-C4' energy: -56.390 flat angles C4'-P-C4' energy: -50.458 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -19.141 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -380.253474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.253474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.253474 (E_RNA) where: Base-Base interactions energy: -160.167 where: short stacking energy: -87.913 Base-Backbone interact. energy: -0.561 local terms energy: -174.524800 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -53.821 flat angles C4'-P-C4' energy: -47.871 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -2.765 Dist. restrs. and SS energy: -45.000 (S_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: 5 Temperature: 1.250000 Total energy: -491.265783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.265783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.865783 (E_RNA) where: Base-Base interactions energy: -240.931 where: short stacking energy: -121.243 Base-Backbone interact. energy: 2.002 local terms energy: -183.936752 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -56.328 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -9.999 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -426.038429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.038429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.438429 (E_RNA) where: Base-Base interactions energy: -182.931 where: short stacking energy: -78.759 Base-Backbone interact. energy: -0.652 local terms energy: -175.855228 where: bonds (distance) C4'-P energy: -54.918 bonds (distance) P-C4' energy: -49.849 flat angles C4'-P-C4' energy: -39.610 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -3.081 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -350.506876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.506876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.906876 (E_RNA) where: Base-Base interactions energy: -147.186 where: short stacking energy: -74.018 Base-Backbone interact. energy: -1.405 local terms energy: -153.314921 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -52.500 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: 1.727 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -736.312657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.312657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.312657 (E_RNA) where: Base-Base interactions energy: -451.217 where: short stacking energy: -220.217 Base-Backbone interact. energy: -0.477 local terms energy: -284.618545 where: bonds (distance) C4'-P energy: -57.853 bonds (distance) P-C4' energy: -65.130 flat angles C4'-P-C4' energy: -60.372 flat angles P-C4'-P energy: -43.032 tors. eta vs tors. theta energy: -58.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -672.072424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.072424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.472424 (E_RNA) where: Base-Base interactions energy: -360.814 where: short stacking energy: -177.786 Base-Backbone interact. energy: -0.221 local terms energy: -253.437747 where: bonds (distance) C4'-P energy: -54.338 bonds (distance) P-C4' energy: -59.868 flat angles C4'-P-C4' energy: -65.242 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: -57.600 (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: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -533.347921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.347921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.747921 (E_RNA) where: Base-Base interactions energy: -293.087 where: short stacking energy: -190.179 Base-Backbone interact. energy: 0.340 local terms energy: -228.000740 where: bonds (distance) C4'-P energy: -52.272 bonds (distance) P-C4' energy: -51.570 flat angles C4'-P-C4' energy: -65.198 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -31.881 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -526.181928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.181928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.781928 (E_RNA) where: Base-Base interactions energy: -281.176 where: short stacking energy: -148.880 Base-Backbone interact. energy: -0.300 local terms energy: -212.305678 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -55.112 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -21.813 Dist. restrs. and SS energy: -32.400 (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: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -599.401469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.401469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.001469 (E_RNA) where: Base-Base interactions energy: -324.196 where: short stacking energy: -146.072 Base-Backbone interact. energy: -2.137 local terms energy: -222.668515 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -57.352 flat angles C4'-P-C4' energy: -51.190 flat angles P-C4'-P energy: -38.621 tors. eta vs tors. theta energy: -32.163 Dist. restrs. and SS energy: -50.400 (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: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -467.222041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.222041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.822041 (E_RNA) where: Base-Base interactions energy: -211.899 where: short stacking energy: -120.298 Base-Backbone interact. energy: -2.088 local terms energy: -202.835706 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -60.713 flat angles C4'-P-C4' energy: -48.607 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -23.448 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -582.416076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.416076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.616076 (E_RNA) where: Base-Base interactions energy: -302.364 where: short stacking energy: -128.824 Base-Backbone interact. energy: -0.750 local terms energy: -187.501248 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -22.889 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -380.730153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.730153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.930153 (E_RNA) where: Base-Base interactions energy: -179.775 where: short stacking energy: -86.537 Base-Backbone interact. energy: 0.222 local terms energy: -154.377770 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -51.253 flat angles C4'-P-C4' energy: -54.249 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: 5.534 Dist. restrs. and SS energy: -46.800 (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: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -510.322383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.322383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.722383 (E_RNA) where: Base-Base interactions energy: -244.784 where: short stacking energy: -114.017 Base-Backbone interact. energy: -1.150 local terms energy: -179.788629 where: bonds (distance) C4'-P energy: -51.996 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -39.938 tors. eta vs tors. theta energy: -12.247 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -465.415492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.415492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.615492 (E_RNA) where: Base-Base interactions energy: -232.573 where: short stacking energy: -119.789 Base-Backbone interact. energy: 0.729 local terms energy: -159.772080 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -47.322 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -13.229 Dist. restrs. and SS energy: -73.800 (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: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -732.646591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.646591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.646591 (E_RNA) where: Base-Base interactions energy: -467.089 where: short stacking energy: -209.722 Base-Backbone interact. energy: 0.208 local terms energy: -265.765229 where: bonds (distance) C4'-P energy: -55.751 bonds (distance) P-C4' energy: -58.198 flat angles C4'-P-C4' energy: -57.252 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -57.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -717.712878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.712878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.312878 (E_RNA) where: Base-Base interactions energy: -403.931 where: short stacking energy: -199.578 Base-Backbone interact. energy: 2.142 local terms energy: -256.523637 where: bonds (distance) C4'-P energy: -51.494 bonds (distance) P-C4' energy: -57.515 flat angles C4'-P-C4' energy: -54.825 flat angles P-C4'-P energy: -39.515 tors. eta vs tors. theta energy: -53.175 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -486.406217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.406217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.406217 (E_RNA) where: Base-Base interactions energy: -245.725 where: short stacking energy: -133.530 Base-Backbone interact. energy: -1.671 local terms energy: -221.009873 where: bonds (distance) C4'-P energy: -55.531 bonds (distance) P-C4' energy: -53.024 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -24.883 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -689.006625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.006625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.406625 (E_RNA) where: Base-Base interactions energy: -408.419 where: short stacking energy: -166.345 Base-Backbone interact. energy: -0.158 local terms energy: -222.829580 where: bonds (distance) C4'-P energy: -53.283 bonds (distance) P-C4' energy: -38.857 flat angles C4'-P-C4' energy: -56.300 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: -57.600 (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: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -531.499031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.499031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.699031 (E_RNA) where: Base-Base interactions energy: -293.078 where: short stacking energy: -141.822 Base-Backbone interact. energy: 3.154 local terms energy: -212.775521 where: bonds (distance) C4'-P energy: -50.427 bonds (distance) P-C4' energy: -51.522 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -29.214 Dist. restrs. and SS energy: -28.800 (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: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -566.352135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.352135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.752135 (E_RNA) where: Base-Base interactions energy: -268.702 where: short stacking energy: -131.860 Base-Backbone interact. energy: -3.272 local terms energy: -200.777584 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -54.736 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -26.829 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -437.126743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.126743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.126743 (E_RNA) where: Base-Base interactions energy: -182.397 where: short stacking energy: -101.436 Base-Backbone interact. energy: -0.684 local terms energy: -200.046374 where: bonds (distance) C4'-P energy: -53.002 bonds (distance) P-C4' energy: -55.648 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -14.956 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -609.329936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.329936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.929936 (E_RNA) where: Base-Base interactions energy: -289.533 where: short stacking energy: -132.613 Base-Backbone interact. energy: 0.145 local terms energy: -215.542009 where: bonds (distance) C4'-P energy: -48.662 bonds (distance) P-C4' energy: -62.782 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -27.797 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -445.508661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.508661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.908661 (E_RNA) where: Base-Base interactions energy: -231.196 where: short stacking energy: -100.713 Base-Backbone interact. energy: 0.288 local terms energy: -148.001408 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -8.109 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -548.623265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.623265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.223265 (E_RNA) where: Base-Base interactions energy: -289.222 where: short stacking energy: -134.106 Base-Backbone interact. energy: -0.079 local terms energy: -163.921672 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -10.337 Dist. restrs. and SS energy: -95.400 (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: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -783.166864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.166864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.366864 (E_RNA) where: Base-Base interactions energy: -507.806 where: short stacking energy: -225.472 Base-Backbone interact. energy: -2.246 local terms energy: -262.314765 where: bonds (distance) C4'-P energy: -57.236 bonds (distance) P-C4' energy: -58.789 flat angles C4'-P-C4' energy: -63.864 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -53.500 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -765.807667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.807667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.207667 (E_RNA) where: Base-Base interactions energy: -446.633 where: short stacking energy: -189.944 Base-Backbone interact. energy: -2.383 local terms energy: -259.191875 where: bonds (distance) C4'-P energy: -54.886 bonds (distance) P-C4' energy: -56.861 flat angles C4'-P-C4' energy: -59.574 flat angles P-C4'-P energy: -40.641 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: -57.600 (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: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -748.039494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.039494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.439494 (E_RNA) where: Base-Base interactions energy: -452.568 where: short stacking energy: -194.137 Base-Backbone interact. energy: -1.072 local terms energy: -236.799012 where: bonds (distance) C4'-P energy: -52.691 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -48.734 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -55.285 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -583.120035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.120035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.320035 (E_RNA) where: Base-Base interactions energy: -313.836 where: short stacking energy: -153.190 Base-Backbone interact. energy: -0.447 local terms energy: -231.037294 where: bonds (distance) C4'-P energy: -58.493 bonds (distance) P-C4' energy: -51.847 flat angles C4'-P-C4' energy: -53.686 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -672.546842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.546842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.346842 (E_RNA) where: Base-Base interactions energy: -330.675 where: short stacking energy: -154.409 Base-Backbone interact. energy: 1.002 local terms energy: -254.673266 where: bonds (distance) C4'-P energy: -54.821 bonds (distance) P-C4' energy: -56.082 flat angles C4'-P-C4' energy: -55.353 flat angles P-C4'-P energy: -48.181 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: -88.200 (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: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -488.712055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.712055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.912055 (E_RNA) where: Base-Base interactions energy: -259.329 where: short stacking energy: -118.861 Base-Backbone interact. energy: 1.833 local terms energy: -202.415596 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -49.973 flat angles C4'-P-C4' energy: -55.185 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -23.009 Dist. restrs. and SS energy: -28.800 (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: 8 Temperature: 1.200000 Total energy: -650.029225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.029225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.829225 (E_RNA) where: Base-Base interactions energy: -335.111 where: short stacking energy: -152.703 Base-Backbone interact. energy: -0.922 local terms energy: -198.796080 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -55.235 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -28.304 Dist. restrs. and SS energy: -115.200 (S_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: 8 Temperature: 1.250000 Total energy: -456.648152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.648152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.448152 (E_RNA) where: Base-Base interactions energy: -205.853 where: short stacking energy: -99.625 Base-Backbone interact. energy: -0.667 local terms energy: -197.927661 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -53.756 flat angles C4'-P-C4' energy: -46.874 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -18.464 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -636.811696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.811696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.011696 (E_RNA) where: Base-Base interactions energy: -356.901 where: short stacking energy: -157.123 Base-Backbone interact. energy: 1.053 local terms energy: -198.163902 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -52.097 flat angles C4'-P-C4' energy: -57.547 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -19.875 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -435.082736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.082736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.082736 (E_RNA) where: Base-Base interactions energy: -221.349 where: short stacking energy: -99.595 Base-Backbone interact. energy: -1.186 local terms energy: -149.547983 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -4.765 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -815.181876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.181876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.181876 (E_RNA) where: Base-Base interactions energy: -536.663 where: short stacking energy: -226.770 Base-Backbone interact. energy: -1.592 local terms energy: -267.927037 where: bonds (distance) C4'-P energy: -56.151 bonds (distance) P-C4' energy: -58.808 flat angles C4'-P-C4' energy: -63.508 flat angles P-C4'-P energy: -37.806 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -773.547078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.547078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.947078 (E_RNA) where: Base-Base interactions energy: -467.555 where: short stacking energy: -182.389 Base-Backbone interact. energy: -1.421 local terms energy: -246.971322 where: bonds (distance) C4'-P energy: -49.042 bonds (distance) P-C4' energy: -52.725 flat angles C4'-P-C4' energy: -62.868 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -735.774812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.774812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.174812 (E_RNA) where: Base-Base interactions energy: -408.769 where: short stacking energy: -199.372 Base-Backbone interact. energy: -2.939 local terms energy: -257.466884 where: bonds (distance) C4'-P energy: -50.419 bonds (distance) P-C4' energy: -56.009 flat angles C4'-P-C4' energy: -63.666 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -53.431 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -716.343123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.343123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.743123 (E_RNA) where: Base-Base interactions energy: -386.459 where: short stacking energy: -176.132 Base-Backbone interact. energy: 3.267 local terms energy: -239.551289 where: bonds (distance) C4'-P energy: -53.588 bonds (distance) P-C4' energy: -50.563 flat angles C4'-P-C4' energy: -50.398 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -560.612389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.612389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.612389 (E_RNA) where: Base-Base interactions energy: -311.992 where: short stacking energy: -147.956 Base-Backbone interact. energy: -0.859 local terms energy: -211.760898 where: bonds (distance) C4'-P energy: -52.302 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: -36.000 (S_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: 9 Temperature: 1.150000 Total energy: -734.966068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.966068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.966068 (E_RNA) where: Base-Base interactions energy: -385.357 where: short stacking energy: -165.886 Base-Backbone interact. energy: -0.016 local terms energy: -214.593340 where: bonds (distance) C4'-P energy: -48.288 bonds (distance) P-C4' energy: -53.833 flat angles C4'-P-C4' energy: -47.085 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: -135.000 (S_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: -497.383369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.383369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.983369 (E_RNA) where: Base-Base interactions energy: -256.702 where: short stacking energy: -118.572 Base-Backbone interact. energy: -1.914 local terms energy: -170.367231 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -52.089 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -9.420 Dist. restrs. and SS energy: -68.400 (S_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: -666.139272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.139272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.739272 (E_RNA) where: Base-Base interactions energy: -370.955 where: short stacking energy: -167.778 Base-Backbone interact. energy: -0.299 local terms energy: -199.485135 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -47.101 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -26.266 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -478.586736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.586736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.186736 (E_RNA) where: Base-Base interactions energy: -249.298 where: short stacking energy: -103.026 Base-Backbone interact. energy: 0.444 local terms energy: -179.333493 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -55.903 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -5.469 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -512.122658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.122658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.922658 (E_RNA) where: Base-Base interactions energy: -261.714 where: short stacking energy: -114.431 Base-Backbone interact. energy: 0.527 local terms energy: -171.736087 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -54.457 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -8.067 Dist. restrs. and SS energy: -79.200 (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: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -835.717260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.717260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.117260 (E_RNA) where: Base-Base interactions energy: -504.195 where: short stacking energy: -225.329 Base-Backbone interact. energy: 0.379 local terms energy: -274.301698 where: bonds (distance) C4'-P energy: -53.448 bonds (distance) P-C4' energy: -55.546 flat angles C4'-P-C4' energy: -66.756 flat angles P-C4'-P energy: -41.754 tors. eta vs tors. theta energy: -56.799 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -810.234918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.234918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.434918 (E_RNA) where: Base-Base interactions energy: -537.907 where: short stacking energy: -225.474 Base-Backbone interact. energy: -0.804 local terms energy: -260.723950 where: bonds (distance) C4'-P energy: -60.870 bonds (distance) P-C4' energy: -57.146 flat angles C4'-P-C4' energy: -55.726 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -775.234160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.234160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.634160 (E_RNA) where: Base-Base interactions energy: -436.309 where: short stacking energy: -169.604 Base-Backbone interact. energy: 1.764 local terms energy: -247.089366 where: bonds (distance) C4'-P energy: -57.764 bonds (distance) P-C4' energy: -56.531 flat angles C4'-P-C4' energy: -65.004 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -688.354109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.354109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.354109 (E_RNA) where: Base-Base interactions energy: -392.044 where: short stacking energy: -185.895 Base-Backbone interact. energy: -1.287 local terms energy: -232.022991 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -57.106 flat angles C4'-P-C4' energy: -53.180 flat angles P-C4'-P energy: -39.342 tors. eta vs tors. theta energy: -34.530 Dist. restrs. and SS energy: -63.000 (S_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: 10 Temperature: 1.100000 Total energy: -768.234891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.234891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.434891 (E_RNA) where: Base-Base interactions energy: -393.857 where: short stacking energy: -178.722 Base-Backbone interact. energy: 0.124 local terms energy: -237.702115 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -54.573 flat angles C4'-P-C4' energy: -49.638 flat angles P-C4'-P energy: -40.349 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -541.502378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.502378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.102378 (E_RNA) where: Base-Base interactions energy: -273.718 where: short stacking energy: -121.516 Base-Backbone interact. energy: -0.251 local terms energy: -190.133668 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -49.650 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -21.041 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -717.277752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.277752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.077752 (E_RNA) where: Base-Base interactions energy: -416.375 where: short stacking energy: -185.459 Base-Backbone interact. energy: 0.360 local terms energy: -204.062730 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -44.546 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -42.093 Dist. restrs. and SS energy: -97.200 (S_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: -484.282286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.282286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.282286 (E_RNA) where: Base-Base interactions energy: -223.624 where: short stacking energy: -114.961 Base-Backbone interact. energy: 1.018 local terms energy: -189.676237 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -18.528 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -520.833273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.833273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.433273 (E_RNA) where: Base-Base interactions energy: -283.195 where: short stacking energy: -127.056 Base-Backbone interact. energy: 3.164 local terms energy: -163.401985 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -7.426 Dist. restrs. and SS energy: -77.400 (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: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -462.578912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.578912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.378912 (E_RNA) where: Base-Base interactions energy: -249.661 where: short stacking energy: -94.302 Base-Backbone interact. energy: 0.494 local terms energy: -161.212465 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -53.925 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: 6.171 Dist. restrs. and SS energy: -52.200 (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: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -880.004078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.004078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.204078 (E_RNA) where: Base-Base interactions energy: -546.949 where: short stacking energy: -226.923 Base-Backbone interact. energy: -1.087 local terms energy: -267.168729 where: bonds (distance) C4'-P energy: -58.401 bonds (distance) P-C4' energy: -55.031 flat angles C4'-P-C4' energy: -52.349 flat angles P-C4'-P energy: -43.225 tors. eta vs tors. theta energy: -58.162 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -792.849418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.849418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.849418 (E_RNA) where: Base-Base interactions energy: -524.801 where: short stacking energy: -228.984 Base-Backbone interact. energy: 0.055 local terms energy: -259.104027 where: bonds (distance) C4'-P energy: -57.085 bonds (distance) P-C4' energy: -53.592 flat angles C4'-P-C4' energy: -58.124 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -55.055 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -802.348120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.348120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.748120 (E_RNA) where: Base-Base interactions energy: -437.345 where: short stacking energy: -202.022 Base-Backbone interact. energy: -1.443 local terms energy: -269.959517 where: bonds (distance) C4'-P energy: -57.423 bonds (distance) P-C4' energy: -58.790 flat angles C4'-P-C4' energy: -52.054 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -69.970 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -784.278506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.278506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.078506 (E_RNA) where: Base-Base interactions energy: -429.073 where: short stacking energy: -193.469 Base-Backbone interact. energy: -1.920 local terms energy: -220.086148 where: bonds (distance) C4'-P energy: -48.041 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -53.171 flat angles P-C4'-P energy: -39.425 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: -133.200 (S_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: 11 Temperature: 1.100000 Total energy: -667.864390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.864390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.064390 (E_RNA) where: Base-Base interactions energy: -391.583 where: short stacking energy: -191.991 Base-Backbone interact. energy: 3.754 local terms energy: -215.235062 where: bonds (distance) C4'-P energy: -54.080 bonds (distance) P-C4' energy: -49.265 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -45.929 Dist. restrs. and SS energy: -64.800 (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: 11 Temperature: 1.150000 Total energy: -739.052172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.052172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.252172 (E_RNA) where: Base-Base interactions energy: -426.474 where: short stacking energy: -174.798 Base-Backbone interact. energy: -0.460 local terms energy: -220.317538 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -59.660 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: -91.800 (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: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -693.378844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.378844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.378844 (E_RNA) where: Base-Base interactions energy: -349.997 where: short stacking energy: -148.837 Base-Backbone interact. energy: -0.493 local terms energy: -234.889350 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -55.182 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -577.383003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.383003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.583003 (E_RNA) where: Base-Base interactions energy: -292.521 where: short stacking energy: -130.893 Base-Backbone interact. energy: -0.527 local terms energy: -201.535184 where: bonds (distance) C4'-P energy: -50.545 bonds (distance) P-C4' energy: -55.681 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -28.727 Dist. restrs. and SS energy: -82.800 (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: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -507.763608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.763608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.963608 (E_RNA) where: Base-Base interactions energy: -255.103 where: short stacking energy: -117.842 Base-Backbone interact. energy: 3.492 local terms energy: -182.352701 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -16.926 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -408.692521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.692521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.692521 (E_RNA) where: Base-Base interactions energy: -199.887 where: short stacking energy: -86.607 Base-Backbone interact. energy: 1.322 local terms energy: -156.127539 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -51.856 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: 10.470 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -884.145545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.145545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.945545 (E_RNA) where: Base-Base interactions energy: -547.230 where: short stacking energy: -246.107 Base-Backbone interact. energy: 0.132 local terms energy: -275.847565 where: bonds (distance) C4'-P energy: -52.863 bonds (distance) P-C4' energy: -58.381 flat angles C4'-P-C4' energy: -56.716 flat angles P-C4'-P energy: -43.120 tors. eta vs tors. theta energy: -64.767 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -752.285459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.285459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.885459 (E_RNA) where: Base-Base interactions energy: -491.312 where: short stacking energy: -203.616 Base-Backbone interact. energy: -1.387 local terms energy: -245.187168 where: bonds (distance) C4'-P energy: -55.763 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -55.680 flat angles P-C4'-P energy: -40.210 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -828.170748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.170748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.570748 (E_RNA) where: Base-Base interactions energy: -443.336 where: short stacking energy: -201.281 Base-Backbone interact. energy: -0.924 local terms energy: -254.311489 where: bonds (distance) C4'-P energy: -60.251 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -60.066 flat angles P-C4'-P energy: -39.685 tors. eta vs tors. theta energy: -44.511 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -810.385152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.385152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.385152 (E_RNA) where: Base-Base interactions energy: -466.611 where: short stacking energy: -214.101 Base-Backbone interact. energy: 5.550 local terms energy: -259.323592 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -62.245 flat angles C4'-P-C4' energy: -51.976 flat angles P-C4'-P energy: -46.539 tors. eta vs tors. theta energy: -54.334 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -806.422784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.422784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.822784 (E_RNA) where: Base-Base interactions energy: -469.489 where: short stacking energy: -213.514 Base-Backbone interact. energy: 1.544 local terms energy: -244.877743 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -53.718 flat angles C4'-P-C4' energy: -60.615 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -584.358415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.358415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.758415 (E_RNA) where: Base-Base interactions energy: -310.996 where: short stacking energy: -160.288 Base-Backbone interact. energy: -1.472 local terms energy: -214.289676 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -56.120 flat angles C4'-P-C4' energy: -62.030 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -22.455 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -729.547695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.547695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.547695 (E_RNA) where: Base-Base interactions energy: -420.151 where: short stacking energy: -160.012 Base-Backbone interact. energy: 1.947 local terms energy: -203.344621 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -600.626119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.626119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.226119 (E_RNA) where: Base-Base interactions energy: -301.454 where: short stacking energy: -137.336 Base-Backbone interact. energy: -0.795 local terms energy: -202.976813 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -52.659 flat angles P-C4'-P energy: -41.287 tors. eta vs tors. theta energy: -18.967 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -588.873906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.873906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.273906 (E_RNA) where: Base-Base interactions energy: -323.150 where: short stacking energy: -127.306 Base-Backbone interact. energy: 2.283 local terms energy: -192.406798 where: bonds (distance) C4'-P energy: -62.112 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -56.148 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -14.810 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -547.988898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.988898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.588898 (E_RNA) where: Base-Base interactions energy: -282.398 where: short stacking energy: -147.367 Base-Backbone interact. energy: -0.624 local terms energy: -187.567615 where: bonds (distance) C4'-P energy: -48.827 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -25.572 Dist. restrs. and SS energy: -77.400 (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: 13 Temperature: 0.900000 Total energy: -886.731855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.731855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.731855 (E_RNA) where: Base-Base interactions energy: -540.857 where: short stacking energy: -232.103 Base-Backbone interact. energy: 0.381 local terms energy: -274.256463 where: bonds (distance) C4'-P energy: -54.571 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -62.487 flat angles P-C4'-P energy: -43.829 tors. eta vs tors. theta energy: -65.518 Dist. restrs. and SS energy: -72.000 (S_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: 13 Temperature: 0.950000 Total energy: -884.579167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.579167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.779167 (E_RNA) where: Base-Base interactions energy: -472.386 where: short stacking energy: -234.808 Base-Backbone interact. energy: 0.206 local terms energy: -275.598569 where: bonds (distance) C4'-P energy: -59.321 bonds (distance) P-C4' energy: -61.717 flat angles C4'-P-C4' energy: -59.567 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -58.398 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -747.275513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.275513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.875513 (E_RNA) where: Base-Base interactions energy: -496.022 where: short stacking energy: -206.453 Base-Backbone interact. energy: 1.654 local terms energy: -238.507383 where: bonds (distance) C4'-P energy: -51.555 bonds (distance) P-C4' energy: -55.282 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -55.677 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -798.320165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.320165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.720165 (E_RNA) where: Base-Base interactions energy: -446.539 where: short stacking energy: -220.100 Base-Backbone interact. energy: -0.573 local terms energy: -257.608141 where: bonds (distance) C4'-P energy: -51.189 bonds (distance) P-C4' energy: -59.779 flat angles C4'-P-C4' energy: -52.563 flat angles P-C4'-P energy: -37.584 tors. eta vs tors. theta energy: -56.493 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -799.017095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.017095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.417095 (E_RNA) where: Base-Base interactions energy: -452.875 where: short stacking energy: -207.869 Base-Backbone interact. energy: -0.425 local terms energy: -252.116846 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -52.721 flat angles C4'-P-C4' energy: -60.956 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: -93.600 (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: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -756.943825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.943825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.743825 (E_RNA) where: Base-Base interactions energy: -403.436 where: short stacking energy: -173.789 Base-Backbone interact. energy: -0.739 local terms energy: -237.568900 where: bonds (distance) C4'-P energy: -48.781 bonds (distance) P-C4' energy: -56.648 flat angles C4'-P-C4' energy: -59.109 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -534.153329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.153329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.753329 (E_RNA) where: Base-Base interactions energy: -247.815 where: short stacking energy: -125.905 Base-Backbone interact. energy: 3.226 local terms energy: -221.163922 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -51.449 flat angles C4'-P-C4' energy: -54.269 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: -68.400 (S_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: 13 Temperature: 1.250000 Total energy: -650.911522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.911522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.911522 (E_RNA) where: Base-Base interactions energy: -351.362 where: short stacking energy: -151.260 Base-Backbone interact. energy: -1.316 local terms energy: -208.233809 where: bonds (distance) C4'-P energy: -49.589 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -52.583 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -583.858131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.858131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.458131 (E_RNA) where: Base-Base interactions energy: -295.617 where: short stacking energy: -126.815 Base-Backbone interact. energy: -1.956 local terms energy: -190.885432 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -54.828 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -17.523 Dist. restrs. and SS energy: -95.400 (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: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -503.641573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.641573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.041573 (E_RNA) where: Base-Base interactions energy: -257.101 where: short stacking energy: -117.622 Base-Backbone interact. energy: -0.724 local terms energy: -170.216442 where: bonds (distance) C4'-P energy: -50.613 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -11.139 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -932.107027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.107027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.907027 (E_RNA) where: Base-Base interactions energy: -513.445 where: short stacking energy: -252.336 Base-Backbone interact. energy: -1.518 local terms energy: -274.944542 where: bonds (distance) C4'-P energy: -55.725 bonds (distance) P-C4' energy: -54.930 flat angles C4'-P-C4' energy: -61.008 flat angles P-C4'-P energy: -41.000 tors. eta vs tors. theta energy: -62.283 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -869.172698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.172698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.972698 (E_RNA) where: Base-Base interactions energy: -508.814 where: short stacking energy: -218.349 Base-Backbone interact. energy: -1.881 local terms energy: -279.278091 where: bonds (distance) C4'-P energy: -60.914 bonds (distance) P-C4' energy: -52.814 flat angles C4'-P-C4' energy: -55.160 flat angles P-C4'-P energy: -49.882 tors. eta vs tors. theta energy: -60.509 Dist. restrs. and SS energy: -79.200 (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: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -801.026572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.026572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.426572 (E_RNA) where: Base-Base interactions energy: -440.416 where: short stacking energy: -212.504 Base-Backbone interact. energy: -1.271 local terms energy: -265.739379 where: bonds (distance) C4'-P energy: -48.867 bonds (distance) P-C4' energy: -54.479 flat angles C4'-P-C4' energy: -64.227 flat angles P-C4'-P energy: -38.584 tors. eta vs tors. theta energy: -59.583 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -744.998154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.998154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.998154 (E_RNA) where: Base-Base interactions energy: -462.509 where: short stacking energy: -189.298 Base-Backbone interact. energy: -0.343 local terms energy: -255.146526 where: bonds (distance) C4'-P energy: -55.021 bonds (distance) P-C4' energy: -58.456 flat angles C4'-P-C4' energy: -60.118 flat angles P-C4'-P energy: -36.239 tors. eta vs tors. theta energy: -45.313 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -796.074575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.074575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.074575 (E_RNA) where: Base-Base interactions energy: -454.500 where: short stacking energy: -201.410 Base-Backbone interact. energy: -2.115 local terms energy: -240.459372 where: bonds (distance) C4'-P energy: -54.632 bonds (distance) P-C4' energy: -56.164 flat angles C4'-P-C4' energy: -38.616 flat angles P-C4'-P energy: -38.224 tors. eta vs tors. theta energy: -52.824 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -809.999003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.999003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.199003 (E_RNA) where: Base-Base interactions energy: -450.966 where: short stacking energy: -208.943 Base-Backbone interact. energy: 0.765 local terms energy: -240.997744 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -60.660 flat angles C4'-P-C4' energy: -58.572 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: -118.800 (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: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -740.995796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.995796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.195796 (E_RNA) where: Base-Base interactions energy: -401.575 where: short stacking energy: -174.658 Base-Backbone interact. energy: 0.709 local terms energy: -212.329805 where: bonds (distance) C4'-P energy: -51.173 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -613.394277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.394277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.194277 (E_RNA) where: Base-Base interactions energy: -297.290 where: short stacking energy: -134.330 Base-Backbone interact. energy: -0.586 local terms energy: -209.318529 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -50.639 flat angles P-C4'-P energy: -40.651 tors. eta vs tors. theta energy: -26.320 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -561.848459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.848459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.848459 (E_RNA) where: Base-Base interactions energy: -289.984 where: short stacking energy: -143.550 Base-Backbone interact. energy: -1.090 local terms energy: -171.774620 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -36.862 flat angles C4'-P-C4' energy: -45.963 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -19.818 Dist. restrs. and SS energy: -99.000 (S_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: -531.596877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.596877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.796877 (E_RNA) where: Base-Base interactions energy: -250.208 where: short stacking energy: -134.185 Base-Backbone interact. energy: -0.981 local terms energy: -206.607810 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -30.586 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -935.212029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.212029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.012029 (E_RNA) where: Base-Base interactions energy: -509.839 where: short stacking energy: -226.432 Base-Backbone interact. energy: -1.373 local terms energy: -281.800540 where: bonds (distance) C4'-P energy: -57.871 bonds (distance) P-C4' energy: -57.809 flat angles C4'-P-C4' energy: -64.981 flat angles P-C4'-P energy: -43.226 tors. eta vs tors. theta energy: -57.915 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -888.179120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.179120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.779120 (E_RNA) where: Base-Base interactions energy: -538.193 where: short stacking energy: -219.604 Base-Backbone interact. energy: -3.454 local terms energy: -269.131909 where: bonds (distance) C4'-P energy: -58.951 bonds (distance) P-C4' energy: -53.258 flat angles C4'-P-C4' energy: -59.687 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -64.400 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -815.858729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.858729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.258729 (E_RNA) where: Base-Base interactions energy: -468.465 where: short stacking energy: -199.042 Base-Backbone interact. energy: -0.785 local terms energy: -253.009369 where: bonds (distance) C4'-P energy: -55.355 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -59.578 flat angles P-C4'-P energy: -35.214 tors. eta vs tors. theta energy: -52.757 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -819.998341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.998341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.198341 (E_RNA) where: Base-Base interactions energy: -470.005 where: short stacking energy: -206.103 Base-Backbone interact. energy: -0.808 local terms energy: -248.385227 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -57.545 flat angles P-C4'-P energy: -41.751 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -731.818882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.818882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.818882 (E_RNA) where: Base-Base interactions energy: -459.341 where: short stacking energy: -182.974 Base-Backbone interact. energy: -0.114 local terms energy: -218.363027 where: bonds (distance) C4'-P energy: -51.330 bonds (distance) P-C4' energy: -61.164 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: -54.000 (S_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: 15 Temperature: 1.150000 Total energy: -829.790954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.790954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.790954 (E_RNA) where: Base-Base interactions energy: -445.601 where: short stacking energy: -181.157 Base-Backbone interact. energy: -0.754 local terms energy: -239.435218 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -52.134 flat angles C4'-P-C4' energy: -55.716 flat angles P-C4'-P energy: -36.647 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: -144.000 (S_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: 15 Temperature: 1.200000 Total energy: -743.784169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.784169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.984169 (E_RNA) where: Base-Base interactions energy: -403.938 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.882 local terms energy: -202.163414 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -56.672 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -687.897899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.897899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.497899 (E_RNA) where: Base-Base interactions energy: -360.896 where: short stacking energy: -141.686 Base-Backbone interact. energy: -1.600 local terms energy: -212.002199 where: bonds (distance) C4'-P energy: -51.509 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -52.700 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -30.191 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -661.849223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.849223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.049223 (E_RNA) where: Base-Base interactions energy: -331.142 where: short stacking energy: -121.292 Base-Backbone interact. energy: -0.890 local terms energy: -202.016879 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -53.633 flat angles C4'-P-C4' energy: -46.830 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -25.281 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -548.528771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.528771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.728771 (E_RNA) where: Base-Base interactions energy: -266.863 where: short stacking energy: -127.836 Base-Backbone interact. energy: -0.549 local terms energy: -189.317078 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -965.837392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.837392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.637392 (E_RNA) where: Base-Base interactions energy: -545.149 where: short stacking energy: -233.062 Base-Backbone interact. energy: -0.861 local terms energy: -277.627513 where: bonds (distance) C4'-P energy: -59.202 bonds (distance) P-C4' energy: -57.542 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -41.991 tors. eta vs tors. theta energy: -62.681 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -887.905615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.905615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.105615 (E_RNA) where: Base-Base interactions energy: -523.014 where: short stacking energy: -222.133 Base-Backbone interact. energy: -2.756 local terms energy: -288.335773 where: bonds (distance) C4'-P energy: -56.530 bonds (distance) P-C4' energy: -69.550 flat angles C4'-P-C4' energy: -64.443 flat angles P-C4'-P energy: -37.369 tors. eta vs tors. theta energy: -60.444 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -880.363811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.363811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.763811 (E_RNA) where: Base-Base interactions energy: -526.998 where: short stacking energy: -227.952 Base-Backbone interact. energy: -0.637 local terms energy: -259.128026 where: bonds (distance) C4'-P energy: -47.455 bonds (distance) P-C4' energy: -61.742 flat angles C4'-P-C4' energy: -52.417 flat angles P-C4'-P energy: -39.366 tors. eta vs tors. theta energy: -58.149 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -844.137097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.137097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.137097 (E_RNA) where: Base-Base interactions energy: -477.279 where: short stacking energy: -217.923 Base-Backbone interact. energy: 1.034 local terms energy: -268.892586 where: bonds (distance) C4'-P energy: -57.635 bonds (distance) P-C4' energy: -54.570 flat angles C4'-P-C4' energy: -67.477 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -55.324 Dist. restrs. and SS energy: -99.000 (S_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: 16 Temperature: 1.100000 Total energy: -897.366416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.366416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.966416 (E_RNA) where: Base-Base interactions energy: -489.054 where: short stacking energy: -197.883 Base-Backbone interact. energy: 4.448 local terms energy: -272.360460 where: bonds (distance) C4'-P energy: -48.999 bonds (distance) P-C4' energy: -58.773 flat angles C4'-P-C4' energy: -64.798 flat angles P-C4'-P energy: -43.119 tors. eta vs tors. theta energy: -56.672 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -715.274729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.274729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.474729 (E_RNA) where: Base-Base interactions energy: -396.260 where: short stacking energy: -152.919 Base-Backbone interact. energy: -0.570 local terms energy: -253.644426 where: bonds (distance) C4'-P energy: -49.128 bonds (distance) P-C4' energy: -61.156 flat angles C4'-P-C4' energy: -57.213 flat angles P-C4'-P energy: -36.588 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: -64.800 (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: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -782.708233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.708233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.908233 (E_RNA) where: Base-Base interactions energy: -426.925 where: short stacking energy: -188.632 Base-Backbone interact. energy: 0.778 local terms energy: -219.761374 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -52.129 flat angles C4'-P-C4' energy: -48.922 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -44.124 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -666.570872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.570872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.370872 (E_RNA) where: Base-Base interactions energy: -346.650 where: short stacking energy: -149.230 Base-Backbone interact. energy: 0.010 local terms energy: -213.730615 where: bonds (distance) C4'-P energy: -49.962 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -703.531637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.531637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.731637 (E_RNA) where: Base-Base interactions energy: -365.321 where: short stacking energy: -140.940 Base-Backbone interact. energy: 0.114 local terms energy: -201.524654 where: bonds (distance) C4'-P energy: -58.063 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -576.029290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.029290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.429290 (E_RNA) where: Base-Base interactions energy: -276.680 where: short stacking energy: -113.662 Base-Backbone interact. energy: -0.359 local terms energy: -196.389743 where: bonds (distance) C4'-P energy: -51.058 bonds (distance) P-C4' energy: -48.658 flat angles C4'-P-C4' energy: -48.820 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -15.943 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -971.749240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.749240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.349240 (E_RNA) where: Base-Base interactions energy: -544.730 where: short stacking energy: -236.152 Base-Backbone interact. energy: -0.147 local terms energy: -286.472486 where: bonds (distance) C4'-P energy: -60.280 bonds (distance) P-C4' energy: -57.842 flat angles C4'-P-C4' energy: -62.231 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -70.677 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -884.689492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.689492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.889492 (E_RNA) where: Base-Base interactions energy: -538.014 where: short stacking energy: -230.446 Base-Backbone interact. energy: -1.534 local terms energy: -271.341105 where: bonds (distance) C4'-P energy: -53.199 bonds (distance) P-C4' energy: -55.842 flat angles C4'-P-C4' energy: -62.682 flat angles P-C4'-P energy: -38.637 tors. eta vs tors. theta energy: -60.981 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -867.184326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.184326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.384326 (E_RNA) where: Base-Base interactions energy: -513.527 where: short stacking energy: -204.246 Base-Backbone interact. energy: -0.991 local terms energy: -260.866040 where: bonds (distance) C4'-P energy: -56.459 bonds (distance) P-C4' energy: -55.557 flat angles C4'-P-C4' energy: -59.499 flat angles P-C4'-P energy: -38.288 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: -91.800 (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: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -943.125137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.125137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.925137 (E_RNA) where: Base-Base interactions energy: -523.210 where: short stacking energy: -245.783 Base-Backbone interact. energy: -0.135 local terms energy: -277.580142 where: bonds (distance) C4'-P energy: -57.507 bonds (distance) P-C4' energy: -51.856 flat angles C4'-P-C4' energy: -57.245 flat angles P-C4'-P energy: -42.393 tors. eta vs tors. theta energy: -68.579 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -812.704706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.704706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.904706 (E_RNA) where: Base-Base interactions energy: -483.142 where: short stacking energy: -191.865 Base-Backbone interact. energy: 0.261 local terms energy: -229.023266 where: bonds (distance) C4'-P energy: -56.008 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -56.923 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -43.383 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -789.687597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.687597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.287597 (E_RNA) where: Base-Base interactions energy: -430.376 where: short stacking energy: -182.646 Base-Backbone interact. energy: 1.436 local terms energy: -229.348037 where: bonds (distance) C4'-P energy: -48.400 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -57.546 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -669.070125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.070125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.070125 (E_RNA) where: Base-Base interactions energy: -396.875 where: short stacking energy: -165.967 Base-Backbone interact. energy: -1.125 local terms energy: -199.069969 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -753.479433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.479433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.479433 (E_RNA) where: Base-Base interactions energy: -410.563 where: short stacking energy: -165.318 Base-Backbone interact. energy: -0.385 local terms energy: -198.531522 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -53.328 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -31.089 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -657.245635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.245635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.045635 (E_RNA) where: Base-Base interactions energy: -351.943 where: short stacking energy: -148.817 Base-Backbone interact. energy: -1.623 local terms energy: -188.479814 where: bonds (distance) C4'-P energy: -47.180 bonds (distance) P-C4' energy: -50.385 flat angles C4'-P-C4' energy: -48.607 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -15.345 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -552.246221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.246221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.046221 (E_RNA) where: Base-Base interactions energy: -270.171 where: short stacking energy: -119.183 Base-Backbone interact. energy: -0.258 local terms energy: -184.617248 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -54.076 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -39.344 tors. eta vs tors. theta energy: -10.426 Dist. restrs. and SS energy: -97.200 (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: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -985.949589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.949589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.349589 (E_RNA) where: Base-Base interactions energy: -571.026 where: short stacking energy: -270.927 Base-Backbone interact. energy: 0.410 local terms energy: -276.733926 where: bonds (distance) C4'-P energy: -55.310 bonds (distance) P-C4' energy: -53.550 flat angles C4'-P-C4' energy: -57.809 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -74.232 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -874.511402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.511402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.311402 (E_RNA) where: Base-Base interactions energy: -520.869 where: short stacking energy: -230.857 Base-Backbone interact. energy: -0.520 local terms energy: -282.922475 where: bonds (distance) C4'-P energy: -55.724 bonds (distance) P-C4' energy: -60.477 flat angles C4'-P-C4' energy: -56.207 flat angles P-C4'-P energy: -40.020 tors. eta vs tors. theta energy: -70.495 Dist. restrs. and SS energy: -70.200 (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: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -953.168357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.168357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.968357 (E_RNA) where: Base-Base interactions energy: -534.185 where: short stacking energy: -251.049 Base-Backbone interact. energy: 1.563 local terms energy: -278.346791 where: bonds (distance) C4'-P energy: -60.589 bonds (distance) P-C4' energy: -58.427 flat angles C4'-P-C4' energy: -56.757 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -65.850 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -836.938991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.938991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.938991 (E_RNA) where: Base-Base interactions energy: -490.425 where: short stacking energy: -200.866 Base-Backbone interact. energy: -0.756 local terms energy: -255.757813 where: bonds (distance) C4'-P energy: -51.254 bonds (distance) P-C4' energy: -50.790 flat angles C4'-P-C4' energy: -58.728 flat angles P-C4'-P energy: -45.065 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -799.074403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.074403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.874403 (E_RNA) where: Base-Base interactions energy: -460.716 where: short stacking energy: -211.733 Base-Backbone interact. energy: 1.526 local terms energy: -233.684132 where: bonds (distance) C4'-P energy: -57.648 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -58.376 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: -106.200 (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: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -805.128526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.128526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.128526 (E_RNA) where: Base-Base interactions energy: -424.322 where: short stacking energy: -180.379 Base-Backbone interact. energy: 0.113 local terms energy: -245.919545 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -51.224 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -46.177 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -794.998421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.998421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.598421 (E_RNA) where: Base-Base interactions energy: -427.945 where: short stacking energy: -192.338 Base-Backbone interact. energy: 5.524 local terms energy: -232.176781 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -56.653 flat angles C4'-P-C4' energy: -56.210 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: -140.400 (S_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: 18 Temperature: 1.250000 Total energy: -654.435838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.435838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.435838 (E_RNA) where: Base-Base interactions energy: -372.673 where: short stacking energy: -163.716 Base-Backbone interact. energy: -1.040 local terms energy: -208.722661 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -48.230 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -636.629507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.629507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.229507 (E_RNA) where: Base-Base interactions energy: -323.896 where: short stacking energy: -156.758 Base-Backbone interact. energy: -1.405 local terms energy: -215.928492 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -55.475 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: -95.400 (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: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -563.657812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.657812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.257812 (E_RNA) where: Base-Base interactions energy: -269.167 where: short stacking energy: -111.487 Base-Backbone interact. energy: -0.865 local terms energy: -207.225297 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -56.087 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -24.623 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -979.618436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.618436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.618436 (E_RNA) where: Base-Base interactions energy: -553.606 where: short stacking energy: -245.829 Base-Backbone interact. energy: -0.525 local terms energy: -281.487339 where: bonds (distance) C4'-P energy: -58.893 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -61.892 flat angles P-C4'-P energy: -44.357 tors. eta vs tors. theta energy: -65.367 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -972.489257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.489257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.689257 (E_RNA) where: Base-Base interactions energy: -541.995 where: short stacking energy: -250.901 Base-Backbone interact. energy: 0.574 local terms energy: -294.267645 where: bonds (distance) C4'-P energy: -62.951 bonds (distance) P-C4' energy: -57.485 flat angles C4'-P-C4' energy: -64.564 flat angles P-C4'-P energy: -41.608 tors. eta vs tors. theta energy: -67.659 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -823.992482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.992482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.792482 (E_RNA) where: Base-Base interactions energy: -498.155 where: short stacking energy: -218.205 Base-Backbone interact. energy: -0.821 local terms energy: -254.816761 where: bonds (distance) C4'-P energy: -49.263 bonds (distance) P-C4' energy: -55.550 flat angles C4'-P-C4' energy: -53.727 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -62.009 Dist. restrs. and SS energy: -70.200 (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: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -846.281736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.281736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.481736 (E_RNA) where: Base-Base interactions energy: -506.185 where: short stacking energy: -208.708 Base-Backbone interact. energy: -0.618 local terms energy: -247.678259 where: bonds (distance) C4'-P energy: -63.653 bonds (distance) P-C4' energy: -56.517 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -852.074354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.074354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.074354 (E_RNA) where: Base-Base interactions energy: -503.077 where: short stacking energy: -204.305 Base-Backbone interact. energy: -1.808 local terms energy: -239.189621 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -52.326 flat angles C4'-P-C4' energy: -54.259 flat angles P-C4'-P energy: -36.300 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: -108.000 (S_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: -823.709360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.709360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.709360 (E_RNA) where: Base-Base interactions energy: -442.212 where: short stacking energy: -195.191 Base-Backbone interact. energy: -0.399 local terms energy: -237.098189 where: bonds (distance) C4'-P energy: -54.704 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -59.826 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -775.052876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.052876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.452876 (E_RNA) where: Base-Base interactions energy: -417.311 where: short stacking energy: -175.402 Base-Backbone interact. energy: 2.666 local terms energy: -221.807035 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -44.080 Dist. restrs. and SS energy: -138.600 (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: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -672.406241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.406241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.006241 (E_RNA) where: Base-Base interactions energy: -364.793 where: short stacking energy: -152.805 Base-Backbone interact. energy: -0.756 local terms energy: -229.456926 where: bonds (distance) C4'-P energy: -54.482 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -55.156 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -628.072208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.072208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.872208 (E_RNA) where: Base-Base interactions energy: -325.745 where: short stacking energy: -138.261 Base-Backbone interact. energy: 1.806 local terms energy: -197.933786 where: bonds (distance) C4'-P energy: -50.748 bonds (distance) P-C4' energy: -49.909 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -25.602 Dist. restrs. and SS energy: -106.200 (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: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -591.068267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.068267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.668267 (E_RNA) where: Base-Base interactions energy: -306.664 where: short stacking energy: -152.181 Base-Backbone interact. energy: -0.725 local terms energy: -188.279319 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: -95.400 (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: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1071.330160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.330160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.330160 (E_RNA) where: Base-Base interactions energy: -611.001 where: short stacking energy: -290.016 Base-Backbone interact. energy: -1.170 local terms energy: -315.158965 where: bonds (distance) C4'-P energy: -51.495 bonds (distance) P-C4' energy: -63.565 flat angles C4'-P-C4' energy: -65.442 flat angles P-C4'-P energy: -50.318 tors. eta vs tors. theta energy: -84.340 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -971.545176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.545176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.345176 (E_RNA) where: Base-Base interactions energy: -552.783 where: short stacking energy: -242.229 Base-Backbone interact. energy: 0.599 local terms energy: -277.160932 where: bonds (distance) C4'-P energy: -54.568 bonds (distance) P-C4' energy: -62.240 flat angles C4'-P-C4' energy: -60.085 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -65.957 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -850.838050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.838050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.438050 (E_RNA) where: Base-Base interactions energy: -489.693 where: short stacking energy: -206.450 Base-Backbone interact. energy: -0.992 local terms energy: -264.753442 where: bonds (distance) C4'-P energy: -56.845 bonds (distance) P-C4' energy: -62.293 flat angles C4'-P-C4' energy: -59.252 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -794.664152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.664152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.664152 (E_RNA) where: Base-Base interactions energy: -457.053 where: short stacking energy: -195.709 Base-Backbone interact. energy: -2.134 local terms energy: -263.477135 where: bonds (distance) C4'-P energy: -50.904 bonds (distance) P-C4' energy: -63.953 flat angles C4'-P-C4' energy: -59.207 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -56.135 Dist. restrs. and SS energy: -72.000 (S_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: -844.279495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.279495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.079495 (E_RNA) where: Base-Base interactions energy: -461.767 where: short stacking energy: -195.326 Base-Backbone interact. energy: -0.836 local terms energy: -239.476920 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -55.484 flat angles C4'-P-C4' energy: -50.143 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -54.826 Dist. restrs. and SS energy: -142.200 (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: 20 Temperature: 1.150000 Total energy: -833.102287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.102287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.302287 (E_RNA) where: Base-Base interactions energy: -508.097 where: short stacking energy: -213.639 Base-Backbone interact. energy: -0.853 local terms energy: -223.352845 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -54.516 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: -100.800 (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: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -715.316344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.316344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.116344 (E_RNA) where: Base-Base interactions energy: -407.454 where: short stacking energy: -188.654 Base-Backbone interact. energy: 1.936 local terms energy: -230.597699 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -53.533 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -754.943152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.943152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.543152 (E_RNA) where: Base-Base interactions energy: -394.394 where: short stacking energy: -168.909 Base-Backbone interact. energy: 0.886 local terms energy: -221.035329 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -55.721 flat angles C4'-P-C4' energy: -56.321 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -686.156273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.156273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.156273 (E_RNA) where: Base-Base interactions energy: -352.160 where: short stacking energy: -142.556 Base-Backbone interact. energy: 1.373 local terms energy: -200.369037 where: bonds (distance) C4'-P energy: -46.364 bonds (distance) P-C4' energy: -47.892 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -27.054 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -636.809093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.809093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.409093 (E_RNA) where: Base-Base interactions energy: -313.635 where: short stacking energy: -138.651 Base-Backbone interact. energy: -0.740 local terms energy: -218.034487 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -50.561 flat angles C4'-P-C4' energy: -52.315 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -35.158 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1039.324084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.324084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.124084 (E_RNA) where: Base-Base interactions energy: -588.308 where: short stacking energy: -265.617 Base-Backbone interact. energy: -0.383 local terms energy: -308.433796 where: bonds (distance) C4'-P energy: -55.452 bonds (distance) P-C4' energy: -60.596 flat angles C4'-P-C4' energy: -63.559 flat angles P-C4'-P energy: -47.023 tors. eta vs tors. theta energy: -81.804 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -976.591796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.591796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.191796 (E_RNA) where: Base-Base interactions energy: -548.108 where: short stacking energy: -247.095 Base-Backbone interact. energy: -0.341 local terms energy: -287.743095 where: bonds (distance) C4'-P energy: -55.883 bonds (distance) P-C4' energy: -54.065 flat angles C4'-P-C4' energy: -67.910 flat angles P-C4'-P energy: -39.426 tors. eta vs tors. theta energy: -70.459 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -859.719167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.719167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.319167 (E_RNA) where: Base-Base interactions energy: -509.738 where: short stacking energy: -225.180 Base-Backbone interact. energy: -0.830 local terms energy: -253.751408 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -59.858 flat angles C4'-P-C4' energy: -57.711 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -56.191 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -861.548035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.548035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.348035 (E_RNA) where: Base-Base interactions energy: -479.110 where: short stacking energy: -214.224 Base-Backbone interact. energy: -0.480 local terms energy: -239.758701 where: bonds (distance) C4'-P energy: -53.905 bonds (distance) P-C4' energy: -52.448 flat angles C4'-P-C4' energy: -53.810 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: -142.200 (S_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: 21 Temperature: 1.100000 Total energy: -734.986399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.986399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.786399 (E_RNA) where: Base-Base interactions energy: -422.800 where: short stacking energy: -173.540 Base-Backbone interact. energy: -0.977 local terms energy: -232.008928 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -53.139 flat angles C4'-P-C4' energy: -57.116 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: -79.200 (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: 21 Temperature: 1.150000 Total energy: -786.302608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.302608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.702608 (E_RNA) where: Base-Base interactions energy: -440.052 where: short stacking energy: -195.109 Base-Backbone interact. energy: -0.081 local terms energy: -243.569810 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -55.683 flat angles C4'-P-C4' energy: -62.403 flat angles P-C4'-P energy: -36.369 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -704.757038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.757038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.557038 (E_RNA) where: Base-Base interactions energy: -394.725 where: short stacking energy: -174.199 Base-Backbone interact. energy: -1.191 local terms energy: -229.641391 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -55.781 flat angles P-C4'-P energy: -36.798 tors. eta vs tors. theta energy: -42.943 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -760.623335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.623335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.423335 (E_RNA) where: Base-Base interactions energy: -415.281 where: short stacking energy: -158.707 Base-Backbone interact. energy: -0.571 local terms energy: -202.571611 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -23.578 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -738.044521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.044521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.044521 (E_RNA) where: Base-Base interactions energy: -411.555 where: short stacking energy: -170.226 Base-Backbone interact. energy: -0.694 local terms energy: -181.795476 where: bonds (distance) C4'-P energy: -49.727 bonds (distance) P-C4' energy: -34.404 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -29.178 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -624.651118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.651118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.651118 (E_RNA) where: Base-Base interactions energy: -310.760 where: short stacking energy: -142.285 Base-Backbone interact. energy: -1.085 local terms energy: -204.805942 where: bonds (distance) C4'-P energy: -53.367 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -26.798 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1020.223388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.223388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.823388 (E_RNA) where: Base-Base interactions energy: -586.314 where: short stacking energy: -257.714 Base-Backbone interact. energy: 0.350 local terms energy: -293.859597 where: bonds (distance) C4'-P energy: -60.003 bonds (distance) P-C4' energy: -54.023 flat angles C4'-P-C4' energy: -58.134 flat angles P-C4'-P energy: -42.053 tors. eta vs tors. theta energy: -79.646 Dist. restrs. and SS energy: -140.400 (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: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -957.591377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.591377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.191377 (E_RNA) where: Base-Base interactions energy: -548.401 where: short stacking energy: -248.543 Base-Backbone interact. energy: 3.153 local terms energy: -271.942943 where: bonds (distance) C4'-P energy: -54.133 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -57.807 flat angles P-C4'-P energy: -41.986 tors. eta vs tors. theta energy: -66.587 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -862.499277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.499277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.899277 (E_RNA) where: Base-Base interactions energy: -519.520 where: short stacking energy: -239.820 Base-Backbone interact. energy: 2.168 local terms energy: -251.546573 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -48.850 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -41.910 tors. eta vs tors. theta energy: -64.112 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -871.213787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.213787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.213787 (E_RNA) where: Base-Base interactions energy: -473.445 where: short stacking energy: -206.219 Base-Backbone interact. energy: -0.431 local terms energy: -253.337307 where: bonds (distance) C4'-P energy: -53.963 bonds (distance) P-C4' energy: -60.762 flat angles C4'-P-C4' energy: -54.249 flat angles P-C4'-P energy: -37.564 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -795.029804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.029804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.629804 (E_RNA) where: Base-Base interactions energy: -468.642 where: short stacking energy: -181.844 Base-Backbone interact. energy: 1.490 local terms energy: -232.477362 where: bonds (distance) C4'-P energy: -51.535 bonds (distance) P-C4' energy: -49.304 flat angles C4'-P-C4' energy: -55.121 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: -95.400 (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: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -709.078450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.078450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.678450 (E_RNA) where: Base-Base interactions energy: -396.603 where: short stacking energy: -179.385 Base-Backbone interact. energy: 1.609 local terms energy: -236.684125 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -61.221 flat angles C4'-P-C4' energy: -59.114 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -795.304587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.304587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.704587 (E_RNA) where: Base-Base interactions energy: -427.201 where: short stacking energy: -182.705 Base-Backbone interact. energy: 2.862 local terms energy: -232.365586 where: bonds (distance) C4'-P energy: -52.432 bonds (distance) P-C4' energy: -49.128 flat angles C4'-P-C4' energy: -53.134 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: -138.600 (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: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -701.960524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.960524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.560524 (E_RNA) where: Base-Base interactions energy: -406.162 where: short stacking energy: -181.888 Base-Backbone interact. energy: -0.876 local terms energy: -217.522358 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -51.022 flat angles C4'-P-C4' energy: -52.386 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -766.941158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.941158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.341158 (E_RNA) where: Base-Base interactions energy: -407.244 where: short stacking energy: -171.929 Base-Backbone interact. energy: 0.269 local terms energy: -221.366557 where: bonds (distance) C4'-P energy: -44.219 bonds (distance) P-C4' energy: -59.007 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -595.078838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.078838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.478838 (E_RNA) where: Base-Base interactions energy: -315.627 where: short stacking energy: -131.505 Base-Backbone interact. energy: 0.841 local terms energy: -177.692238 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -22.147 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1037.203550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.203550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.203550 (E_RNA) where: Base-Base interactions energy: -596.130 where: short stacking energy: -260.556 Base-Backbone interact. energy: -0.667 local terms energy: -296.405582 where: bonds (distance) C4'-P energy: -57.720 bonds (distance) P-C4' energy: -57.618 flat angles C4'-P-C4' energy: -60.638 flat angles P-C4'-P energy: -38.796 tors. eta vs tors. theta energy: -81.634 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -967.673941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.673941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.473941 (E_RNA) where: Base-Base interactions energy: -554.609 where: short stacking energy: -261.023 Base-Backbone interact. energy: -0.590 local terms energy: -270.274545 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -58.327 flat angles C4'-P-C4' energy: -57.841 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -72.439 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -873.079041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.079041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.279041 (E_RNA) where: Base-Base interactions energy: -520.450 where: short stacking energy: -235.106 Base-Backbone interact. energy: -2.460 local terms energy: -249.368820 where: bonds (distance) C4'-P energy: -55.707 bonds (distance) P-C4' energy: -55.133 flat angles C4'-P-C4' energy: -55.259 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: -100.800 (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: 23 Temperature: 1.050000 Total energy: -869.413045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.413045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.213045 (E_RNA) where: Base-Base interactions energy: -508.090 where: short stacking energy: -227.926 Base-Backbone interact. energy: -0.868 local terms energy: -263.254956 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -57.344 flat angles C4'-P-C4' energy: -55.011 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -66.146 Dist. restrs. and SS energy: -97.200 (S_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: 23 Temperature: 1.100000 Total energy: -838.955515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.955515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.955515 (E_RNA) where: Base-Base interactions energy: -453.209 where: short stacking energy: -201.081 Base-Backbone interact. energy: -0.643 local terms energy: -241.103373 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -55.079 flat angles C4'-P-C4' energy: -53.637 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -842.009717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.009717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.809717 (E_RNA) where: Base-Base interactions energy: -444.537 where: short stacking energy: -193.140 Base-Backbone interact. energy: 0.597 local terms energy: -255.869896 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -50.642 flat angles C4'-P-C4' energy: -55.974 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -62.282 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -688.643309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.643309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.043309 (E_RNA) where: Base-Base interactions energy: -367.639 where: short stacking energy: -153.984 Base-Backbone interact. energy: -0.054 local terms energy: -236.350601 where: bonds (distance) C4'-P energy: -58.263 bonds (distance) P-C4' energy: -54.202 flat angles C4'-P-C4' energy: -49.592 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: -84.600 (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: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -806.722812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.722812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.722812 (E_RNA) where: Base-Base interactions energy: -431.315 where: short stacking energy: -172.727 Base-Backbone interact. energy: 1.832 local terms energy: -233.240012 where: bonds (distance) C4'-P energy: -57.479 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -53.416 flat angles P-C4'-P energy: -38.247 tors. eta vs tors. theta energy: -37.656 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -687.450722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.450722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.250722 (E_RNA) where: Base-Base interactions energy: -397.713 where: short stacking energy: -184.309 Base-Backbone interact. energy: 4.958 local terms energy: -215.495576 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: -79.200 (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: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -634.430501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.430501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.030501 (E_RNA) where: Base-Base interactions energy: -331.464 where: short stacking energy: -158.014 Base-Backbone interact. energy: 0.483 local terms energy: -199.049488 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -47.169 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -28.173 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1050.832119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.832119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.632119 (E_RNA) where: Base-Base interactions energy: -613.925 where: short stacking energy: -263.203 Base-Backbone interact. energy: -1.080 local terms energy: -293.626638 where: bonds (distance) C4'-P energy: -56.093 bonds (distance) P-C4' energy: -51.171 flat angles C4'-P-C4' energy: -68.031 flat angles P-C4'-P energy: -42.487 tors. eta vs tors. theta energy: -75.845 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -969.544610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.544610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.544610 (E_RNA) where: Base-Base interactions energy: -547.750 where: short stacking energy: -255.323 Base-Backbone interact. energy: -1.005 local terms energy: -276.789699 where: bonds (distance) C4'-P energy: -66.401 bonds (distance) P-C4' energy: -50.125 flat angles C4'-P-C4' energy: -54.363 flat angles P-C4'-P energy: -38.658 tors. eta vs tors. theta energy: -67.243 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -929.439127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.439127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.439127 (E_RNA) where: Base-Base interactions energy: -554.008 where: short stacking energy: -249.449 Base-Backbone interact. energy: 1.421 local terms energy: -268.851873 where: bonds (distance) C4'-P energy: -51.974 bonds (distance) P-C4' energy: -53.863 flat angles C4'-P-C4' energy: -54.848 flat angles P-C4'-P energy: -42.002 tors. eta vs tors. theta energy: -66.164 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -805.744826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.744826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.944826 (E_RNA) where: Base-Base interactions energy: -476.540 where: short stacking energy: -192.507 Base-Backbone interact. energy: -1.430 local terms energy: -226.975090 where: bonds (distance) C4'-P energy: -52.305 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -894.184856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.184856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.984856 (E_RNA) where: Base-Base interactions energy: -499.492 where: short stacking energy: -218.821 Base-Backbone interact. energy: 1.024 local terms energy: -253.517618 where: bonds (distance) C4'-P energy: -53.833 bonds (distance) P-C4' energy: -53.174 flat angles C4'-P-C4' energy: -53.703 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -58.894 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -817.448424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.448424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.048424 (E_RNA) where: Base-Base interactions energy: -450.782 where: short stacking energy: -202.462 Base-Backbone interact. energy: -1.016 local terms energy: -225.250492 where: bonds (distance) C4'-P energy: -52.174 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -795.603688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.603688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.203688 (E_RNA) where: Base-Base interactions energy: -434.292 where: short stacking energy: -186.234 Base-Backbone interact. energy: -0.083 local terms energy: -220.829193 where: bonds (distance) C4'-P energy: -53.160 bonds (distance) P-C4' energy: -55.486 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -42.226 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -623.248905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.248905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.848905 (E_RNA) where: Base-Base interactions energy: -322.468 where: short stacking energy: -150.545 Base-Backbone interact. energy: 0.503 local terms energy: -223.883442 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -51.569 flat angles C4'-P-C4' energy: -60.925 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -32.728 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -670.535890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.535890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.335890 (E_RNA) where: Base-Base interactions energy: -363.258 where: short stacking energy: -163.449 Base-Backbone interact. energy: -0.770 local terms energy: -191.307767 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -580.639375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.639375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.239375 (E_RNA) where: Base-Base interactions energy: -304.753 where: short stacking energy: -137.442 Base-Backbone interact. energy: 1.431 local terms energy: -190.918195 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -50.988 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -23.527 Dist. restrs. and SS energy: -86.400 (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: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1042.732741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.732741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.732741 (E_RNA) where: Base-Base interactions energy: -605.479 where: short stacking energy: -278.915 Base-Backbone interact. energy: 1.056 local terms energy: -294.309526 where: bonds (distance) C4'-P energy: -49.866 bonds (distance) P-C4' energy: -55.991 flat angles C4'-P-C4' energy: -62.263 flat angles P-C4'-P energy: -44.803 tors. eta vs tors. theta energy: -81.386 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -968.466241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.466241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.066241 (E_RNA) where: Base-Base interactions energy: -542.624 where: short stacking energy: -258.412 Base-Backbone interact. energy: -0.482 local terms energy: -284.960664 where: bonds (distance) C4'-P energy: -54.371 bonds (distance) P-C4' energy: -57.494 flat angles C4'-P-C4' energy: -59.306 flat angles P-C4'-P energy: -47.015 tors. eta vs tors. theta energy: -66.775 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -942.060945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.060945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.860945 (E_RNA) where: Base-Base interactions energy: -567.445 where: short stacking energy: -231.756 Base-Backbone interact. energy: 1.803 local terms energy: -270.219053 where: bonds (distance) C4'-P energy: -50.534 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -55.416 flat angles P-C4'-P energy: -45.818 tors. eta vs tors. theta energy: -68.941 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -918.491901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.491901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.091901 (E_RNA) where: Base-Base interactions energy: -519.850 where: short stacking energy: -234.644 Base-Backbone interact. energy: -0.171 local terms energy: -258.070285 where: bonds (distance) C4'-P energy: -61.317 bonds (distance) P-C4' energy: -57.787 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -55.469 Dist. restrs. and SS energy: -140.400 (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: 25 Temperature: 1.100000 Total energy: -785.791942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.791942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.191942 (E_RNA) where: Base-Base interactions energy: -461.945 where: short stacking energy: -193.884 Base-Backbone interact. energy: -0.590 local terms energy: -229.657364 where: bonds (distance) C4'-P energy: -50.005 bonds (distance) P-C4' energy: -53.118 flat angles C4'-P-C4' energy: -52.361 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -53.746 Dist. restrs. and SS energy: -93.600 (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: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -822.858185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.858185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.458185 (E_RNA) where: Base-Base interactions energy: -448.857 where: short stacking energy: -196.057 Base-Backbone interact. energy: -0.473 local terms energy: -233.128620 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -49.950 flat angles C4'-P-C4' energy: -57.216 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -811.948354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.948354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.348354 (E_RNA) where: Base-Base interactions energy: -448.842 where: short stacking energy: -202.848 Base-Backbone interact. energy: 0.481 local terms energy: -224.986891 where: bonds (distance) C4'-P energy: -51.727 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -54.984 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: -138.600 (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: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -683.810744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.810744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.210744 (E_RNA) where: Base-Base interactions energy: -358.115 where: short stacking energy: -153.872 Base-Backbone interact. energy: -2.455 local terms energy: -211.640080 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -56.534 flat angles C4'-P-C4' energy: -54.435 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -563.609598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.609598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.209598 (E_RNA) where: Base-Base interactions energy: -314.818 where: short stacking energy: -126.439 Base-Backbone interact. energy: -0.748 local terms energy: -170.643838 where: bonds (distance) C4'-P energy: -37.803 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -21.742 Dist. restrs. and SS energy: -77.400 (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: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -594.530147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.530147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.730147 (E_RNA) where: Base-Base interactions energy: -341.331 where: short stacking energy: -143.750 Base-Backbone interact. energy: 1.568 local terms energy: -180.967188 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -56.651 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -32.766 Dist. restrs. and SS energy: -73.800 (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: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1007.044233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.044233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.644233 (E_RNA) where: Base-Base interactions energy: -582.077 where: short stacking energy: -260.032 Base-Backbone interact. energy: -1.020 local terms energy: -283.547227 where: bonds (distance) C4'-P energy: -53.033 bonds (distance) P-C4' energy: -62.784 flat angles C4'-P-C4' energy: -55.314 flat angles P-C4'-P energy: -36.646 tors. eta vs tors. theta energy: -75.771 Dist. restrs. and SS energy: -140.400 (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: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -984.067040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.067040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.667040 (E_RNA) where: Base-Base interactions energy: -550.149 where: short stacking energy: -260.728 Base-Backbone interact. energy: -0.397 local terms energy: -293.120945 where: bonds (distance) C4'-P energy: -55.798 bonds (distance) P-C4' energy: -56.612 flat angles C4'-P-C4' energy: -68.595 flat angles P-C4'-P energy: -43.883 tors. eta vs tors. theta energy: -68.232 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -973.635463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.635463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.635463 (E_RNA) where: Base-Base interactions energy: -545.365 where: short stacking energy: -261.547 Base-Backbone interact. energy: -0.574 local terms energy: -283.696792 where: bonds (distance) C4'-P energy: -56.564 bonds (distance) P-C4' energy: -55.038 flat angles C4'-P-C4' energy: -64.960 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -78.041 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -901.779269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.779269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.779269 (E_RNA) where: Base-Base interactions energy: -531.769 where: short stacking energy: -221.389 Base-Backbone interact. energy: 1.831 local terms energy: -263.841464 where: bonds (distance) C4'-P energy: -49.947 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -59.191 flat angles P-C4'-P energy: -38.757 tors. eta vs tors. theta energy: -63.480 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -877.237688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.237688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.037688 (E_RNA) where: Base-Base interactions energy: -465.158 where: short stacking energy: -203.886 Base-Backbone interact. energy: 0.696 local terms energy: -270.575283 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -62.934 flat angles C4'-P-C4' energy: -61.831 flat angles P-C4'-P energy: -41.612 tors. eta vs tors. theta energy: -56.070 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -752.989768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.989768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.189768 (E_RNA) where: Base-Base interactions energy: -451.009 where: short stacking energy: -197.338 Base-Backbone interact. energy: -1.184 local terms energy: -208.996887 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -54.596 flat angles C4'-P-C4' energy: -52.434 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: -91.800 (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: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -798.000277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.000277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.000277 (E_RNA) where: Base-Base interactions energy: -438.634 where: short stacking energy: -179.537 Base-Backbone interact. energy: -0.283 local terms energy: -215.082925 where: bonds (distance) C4'-P energy: -51.143 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -693.596230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.596230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.796230 (E_RNA) where: Base-Base interactions energy: -376.346 where: short stacking energy: -146.292 Base-Backbone interact. energy: -0.096 local terms energy: -189.354300 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -46.966 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -19.732 Dist. restrs. and SS energy: -127.800 (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: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -537.756041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.756041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.356041 (E_RNA) where: Base-Base interactions energy: -256.885 where: short stacking energy: -133.422 Base-Backbone interact. energy: 1.415 local terms energy: -204.885759 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -52.878 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: -77.400 (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: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -648.702713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.702713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.102713 (E_RNA) where: Base-Base interactions energy: -365.127 where: short stacking energy: -154.093 Base-Backbone interact. energy: 0.779 local terms energy: -208.754274 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -30.719 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -992.779590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.779590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.379590 (E_RNA) where: Base-Base interactions energy: -565.407 where: short stacking energy: -272.420 Base-Backbone interact. energy: -1.331 local terms energy: -285.640774 where: bonds (distance) C4'-P energy: -51.039 bonds (distance) P-C4' energy: -61.931 flat angles C4'-P-C4' energy: -57.208 flat angles P-C4'-P energy: -42.516 tors. eta vs tors. theta energy: -72.948 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -997.465516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.465516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.465516 (E_RNA) where: Base-Base interactions energy: -559.695 where: short stacking energy: -257.913 Base-Backbone interact. energy: -0.926 local terms energy: -292.845399 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -52.648 flat angles C4'-P-C4' energy: -65.483 flat angles P-C4'-P energy: -50.502 tors. eta vs tors. theta energy: -74.029 Dist. restrs. and SS energy: -144.000 (S_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: 27 Temperature: 1.000000 Total energy: -985.296851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.296851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.696851 (E_RNA) where: Base-Base interactions energy: -559.480 where: short stacking energy: -258.774 Base-Backbone interact. energy: 2.216 local terms energy: -289.433493 where: bonds (distance) C4'-P energy: -54.187 bonds (distance) P-C4' energy: -63.940 flat angles C4'-P-C4' energy: -63.870 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -73.333 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -893.908972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.908972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.908972 (E_RNA) where: Base-Base interactions energy: -529.708 where: short stacking energy: -234.274 Base-Backbone interact. energy: 4.799 local terms energy: -260.999518 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -50.463 flat angles C4'-P-C4' energy: -61.127 flat angles P-C4'-P energy: -40.438 tors. eta vs tors. theta energy: -64.109 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -885.560686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.560686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.960686 (E_RNA) where: Base-Base interactions energy: -477.942 where: short stacking energy: -223.117 Base-Backbone interact. energy: -0.642 local terms energy: -268.376970 where: bonds (distance) C4'-P energy: -57.941 bonds (distance) P-C4' energy: -53.145 flat angles C4'-P-C4' energy: -60.599 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -60.884 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -817.084249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.084249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.684249 (E_RNA) where: Base-Base interactions energy: -444.479 where: short stacking energy: -193.214 Base-Backbone interact. energy: -0.832 local terms energy: -231.372516 where: bonds (distance) C4'-P energy: -53.121 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -51.994 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -711.429131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.429131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.429131 (E_RNA) where: Base-Base interactions energy: -402.057 where: short stacking energy: -174.793 Base-Backbone interact. energy: -1.333 local terms energy: -218.039180 where: bonds (distance) C4'-P energy: -50.039 bonds (distance) P-C4' energy: -51.317 flat angles C4'-P-C4' energy: -47.083 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -712.072857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.072857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.872857 (E_RNA) where: Base-Base interactions energy: -392.217 where: short stacking energy: -163.900 Base-Backbone interact. energy: -2.363 local terms energy: -184.292828 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -52.246 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -41.603 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -584.593607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.593607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.793607 (E_RNA) where: Base-Base interactions energy: -281.039 where: short stacking energy: -115.569 Base-Backbone interact. energy: 0.884 local terms energy: -203.638124 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -57.803 flat angles C4'-P-C4' energy: -48.757 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -28.022 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -669.473895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.473895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.073895 (E_RNA) where: Base-Base interactions energy: -398.535 where: short stacking energy: -168.728 Base-Backbone interact. energy: -1.214 local terms energy: -192.324649 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: -77.400 (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: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1036.015874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.015874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.015874 (E_RNA) where: Base-Base interactions energy: -591.551 where: short stacking energy: -274.654 Base-Backbone interact. energy: -0.271 local terms energy: -300.193499 where: bonds (distance) C4'-P energy: -55.328 bonds (distance) P-C4' energy: -61.140 flat angles C4'-P-C4' energy: -61.003 flat angles P-C4'-P energy: -42.398 tors. eta vs tors. theta energy: -80.325 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -988.420028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.420028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.420028 (E_RNA) where: Base-Base interactions energy: -561.281 where: short stacking energy: -261.741 Base-Backbone interact. energy: -1.128 local terms energy: -282.010334 where: bonds (distance) C4'-P energy: -54.504 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -63.977 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -77.244 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -929.907309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.907309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.907309 (E_RNA) where: Base-Base interactions energy: -528.734 where: short stacking energy: -241.000 Base-Backbone interact. energy: 0.039 local terms energy: -293.212236 where: bonds (distance) C4'-P energy: -50.938 bonds (distance) P-C4' energy: -58.515 flat angles C4'-P-C4' energy: -65.927 flat angles P-C4'-P energy: -42.233 tors. eta vs tors. theta energy: -75.600 Dist. restrs. and SS energy: -108.000 (S_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: -950.329944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.329944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.729944 (E_RNA) where: Base-Base interactions energy: -536.926 where: short stacking energy: -257.359 Base-Backbone interact. energy: -0.701 local terms energy: -274.102900 where: bonds (distance) C4'-P energy: -49.641 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -60.466 flat angles P-C4'-P energy: -37.965 tors. eta vs tors. theta energy: -76.665 Dist. restrs. and SS energy: -138.600 (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: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -874.768871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.768871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.968871 (E_RNA) where: Base-Base interactions energy: -484.939 where: short stacking energy: -216.583 Base-Backbone interact. energy: -0.798 local terms energy: -252.232258 where: bonds (distance) C4'-P energy: -49.009 bonds (distance) P-C4' energy: -50.586 flat angles C4'-P-C4' energy: -61.708 flat angles P-C4'-P energy: -38.015 tors. eta vs tors. theta energy: -52.914 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -861.202064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.202064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.002064 (E_RNA) where: Base-Base interactions energy: -458.242 where: short stacking energy: -215.195 Base-Backbone interact. energy: -0.570 local terms energy: -260.190489 where: bonds (distance) C4'-P energy: -54.391 bonds (distance) P-C4' energy: -52.806 flat angles C4'-P-C4' energy: -61.290 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -54.666 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -808.473034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.473034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.473034 (E_RNA) where: Base-Base interactions energy: -433.191 where: short stacking energy: -180.529 Base-Backbone interact. energy: -1.487 local terms energy: -229.795741 where: bonds (distance) C4'-P energy: -52.154 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -34.509 tors. eta vs tors. theta energy: -42.272 Dist. restrs. and SS energy: -144.000 (S_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: 28 Temperature: 1.250000 Total energy: -740.250153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.250153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.250153 (E_RNA) where: Base-Base interactions energy: -393.749 where: short stacking energy: -167.885 Base-Backbone interact. energy: -2.383 local terms energy: -236.118916 where: bonds (distance) C4'-P energy: -51.903 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -57.110 flat angles P-C4'-P energy: -39.934 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: -108.000 (S_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: -618.855555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.855555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.255555 (E_RNA) where: Base-Base interactions energy: -339.650 where: short stacking energy: -153.244 Base-Backbone interact. energy: -1.277 local terms energy: -202.328241 where: bonds (distance) C4'-P energy: -51.431 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -53.158 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -33.417 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -633.477251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.477251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.277251 (E_RNA) where: Base-Base interactions energy: -318.623 where: short stacking energy: -147.930 Base-Backbone interact. energy: -0.853 local terms energy: -207.802161 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: -106.200 (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: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1025.024622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.024622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.024622 (E_RNA) where: Base-Base interactions energy: -591.371 where: short stacking energy: -253.551 Base-Backbone interact. energy: -0.637 local terms energy: -289.016681 where: bonds (distance) C4'-P energy: -57.213 bonds (distance) P-C4' energy: -59.874 flat angles C4'-P-C4' energy: -60.668 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -73.183 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1014.094312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.094312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.894312 (E_RNA) where: Base-Base interactions energy: -571.022 where: short stacking energy: -252.127 Base-Backbone interact. energy: -1.260 local terms energy: -299.612472 where: bonds (distance) C4'-P energy: -61.334 bonds (distance) P-C4' energy: -60.594 flat angles C4'-P-C4' energy: -59.707 flat angles P-C4'-P energy: -44.426 tors. eta vs tors. theta energy: -73.552 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -933.993546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.993546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.793546 (E_RNA) where: Base-Base interactions energy: -548.951 where: short stacking energy: -228.494 Base-Backbone interact. energy: -0.389 local terms energy: -278.453143 where: bonds (distance) C4'-P energy: -63.298 bonds (distance) P-C4' energy: -54.516 flat angles C4'-P-C4' energy: -55.454 flat angles P-C4'-P energy: -41.077 tors. eta vs tors. theta energy: -64.108 Dist. restrs. and SS energy: -106.200 (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: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -913.950982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.950982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.950982 (E_RNA) where: Base-Base interactions energy: -518.639 where: short stacking energy: -204.323 Base-Backbone interact. energy: -0.891 local terms energy: -250.420445 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -52.837 flat angles P-C4'-P energy: -40.988 tors. eta vs tors. theta energy: -59.458 Dist. restrs. and SS energy: -144.000 (S_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: 29 Temperature: 1.100000 Total energy: -907.319327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.319327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.719327 (E_RNA) where: Base-Base interactions energy: -505.204 where: short stacking energy: -229.710 Base-Backbone interact. energy: -0.337 local terms energy: -263.178311 where: bonds (distance) C4'-P energy: -51.656 bonds (distance) P-C4' energy: -50.373 flat angles C4'-P-C4' energy: -57.046 flat angles P-C4'-P energy: -39.351 tors. eta vs tors. theta energy: -64.752 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -848.310144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.310144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.110144 (E_RNA) where: Base-Base interactions energy: -476.586 where: short stacking energy: -223.028 Base-Backbone interact. energy: 1.308 local terms energy: -230.832272 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -55.022 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -58.181 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -828.927492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.927492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.927492 (E_RNA) where: Base-Base interactions energy: -461.837 where: short stacking energy: -200.772 Base-Backbone interact. energy: -2.421 local terms energy: -220.669019 where: bonds (distance) C4'-P energy: -54.663 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -760.266415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.266415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.466415 (E_RNA) where: Base-Base interactions energy: -426.343 where: short stacking energy: -178.203 Base-Backbone interact. energy: -1.299 local terms energy: -213.823944 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -56.372 flat angles P-C4'-P energy: -36.873 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: -118.800 (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: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -639.249443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.249443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.449443 (E_RNA) where: Base-Base interactions energy: -361.805 where: short stacking energy: -145.700 Base-Backbone interact. energy: -1.651 local terms energy: -183.993605 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -48.800 flat angles C4'-P-C4' energy: -47.125 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -17.932 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -619.705295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.705295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.905295 (E_RNA) where: Base-Base interactions energy: -307.127 where: short stacking energy: -144.106 Base-Backbone interact. energy: -0.383 local terms energy: -202.394927 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: -109.800 (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: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1023.662339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.662339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.662339 (E_RNA) where: Base-Base interactions energy: -597.549 where: short stacking energy: -262.335 Base-Backbone interact. energy: -0.311 local terms energy: -281.801699 where: bonds (distance) C4'-P energy: -56.359 bonds (distance) P-C4' energy: -50.851 flat angles C4'-P-C4' energy: -60.347 flat angles P-C4'-P energy: -36.459 tors. eta vs tors. theta energy: -77.786 Dist. restrs. and SS energy: -144.000 (S_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: 30 Temperature: 0.950000 Total energy: -1033.428274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.428274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.428274 (E_RNA) where: Base-Base interactions energy: -583.303 where: short stacking energy: -265.328 Base-Backbone interact. energy: -0.849 local terms energy: -305.276454 where: bonds (distance) C4'-P energy: -65.569 bonds (distance) P-C4' energy: -59.048 flat angles C4'-P-C4' energy: -62.824 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -80.569 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -938.336680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.336680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.736680 (E_RNA) where: Base-Base interactions energy: -565.496 where: short stacking energy: -250.731 Base-Backbone interact. energy: -0.473 local terms energy: -269.767315 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -52.912 flat angles C4'-P-C4' energy: -62.048 flat angles P-C4'-P energy: -41.122 tors. eta vs tors. theta energy: -66.926 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -911.020078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.020078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.820078 (E_RNA) where: Base-Base interactions energy: -512.619 where: short stacking energy: -238.243 Base-Backbone interact. energy: 2.107 local terms energy: -258.308178 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -62.221 flat angles P-C4'-P energy: -40.928 tors. eta vs tors. theta energy: -64.746 Dist. restrs. and SS energy: -142.200 (S_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: 30 Temperature: 1.100000 Total energy: -928.890460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.890460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.490460 (E_RNA) where: Base-Base interactions energy: -523.743 where: short stacking energy: -221.168 Base-Backbone interact. energy: 0.320 local terms energy: -265.066723 where: bonds (distance) C4'-P energy: -53.304 bonds (distance) P-C4' energy: -53.639 flat angles C4'-P-C4' energy: -59.922 flat angles P-C4'-P energy: -38.577 tors. eta vs tors. theta energy: -59.624 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -864.617980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.617980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.617980 (E_RNA) where: Base-Base interactions energy: -471.331 where: short stacking energy: -204.837 Base-Backbone interact. energy: -0.910 local terms energy: -248.377094 where: bonds (distance) C4'-P energy: -52.290 bonds (distance) P-C4' energy: -52.352 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -38.591 tors. eta vs tors. theta energy: -56.512 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -847.989884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.989884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.189884 (E_RNA) where: Base-Base interactions energy: -465.552 where: short stacking energy: -205.277 Base-Backbone interact. energy: -1.096 local terms energy: -244.542362 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -58.022 flat angles P-C4'-P energy: -40.145 tors. eta vs tors. theta energy: -59.229 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -774.901809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.901809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.301809 (E_RNA) where: Base-Base interactions energy: -427.545 where: short stacking energy: -179.465 Base-Backbone interact. energy: 0.355 local terms energy: -227.112110 where: bonds (distance) C4'-P energy: -54.037 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -670.485746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.485746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.485746 (E_RNA) where: Base-Base interactions energy: -347.019 where: short stacking energy: -167.657 Base-Backbone interact. energy: -0.601 local terms energy: -214.866075 where: bonds (distance) C4'-P energy: -50.874 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -52.343 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: -108.000 (S_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: 30 Temperature: 1.350000 Total energy: -610.936970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.936970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.536970 (E_RNA) where: Base-Base interactions energy: -320.596 where: short stacking energy: -130.267 Base-Backbone interact. energy: -1.090 local terms energy: -202.850829 where: bonds (distance) C4'-P energy: -52.935 bonds (distance) P-C4' energy: -51.327 flat angles C4'-P-C4' energy: -56.847 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -17.133 Dist. restrs. and SS energy: -86.400 (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: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1033.961961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.961961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.761961 (E_RNA) where: Base-Base interactions energy: -604.228 where: short stacking energy: -280.804 Base-Backbone interact. energy: -0.743 local terms energy: -286.791158 where: bonds (distance) C4'-P energy: -52.472 bonds (distance) P-C4' energy: -53.380 flat angles C4'-P-C4' energy: -63.808 flat angles P-C4'-P energy: -35.759 tors. eta vs tors. theta energy: -81.373 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1015.910901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.910901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.910901 (E_RNA) where: Base-Base interactions energy: -568.424 where: short stacking energy: -255.662 Base-Backbone interact. energy: -0.914 local terms energy: -302.573753 where: bonds (distance) C4'-P energy: -63.987 bonds (distance) P-C4' energy: -52.684 flat angles C4'-P-C4' energy: -61.331 flat angles P-C4'-P energy: -45.351 tors. eta vs tors. theta energy: -79.221 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -928.004274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.004274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.804274 (E_RNA) where: Base-Base interactions energy: -547.420 where: short stacking energy: -239.667 Base-Backbone interact. energy: -1.185 local terms energy: -273.198593 where: bonds (distance) C4'-P energy: -59.973 bonds (distance) P-C4' energy: -55.996 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -70.402 Dist. restrs. and SS energy: -106.200 (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: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -956.135507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.135507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.535507 (E_RNA) where: Base-Base interactions energy: -559.389 where: short stacking energy: -239.234 Base-Backbone interact. energy: -0.314 local terms energy: -257.832583 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -52.614 flat angles C4'-P-C4' energy: -55.504 flat angles P-C4'-P energy: -38.720 tors. eta vs tors. theta energy: -64.115 Dist. restrs. and SS energy: -138.600 (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: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -873.093678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.093678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.093678 (E_RNA) where: Base-Base interactions energy: -481.900 where: short stacking energy: -207.534 Base-Backbone interact. energy: -1.345 local terms energy: -245.849269 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -50.838 flat angles C4'-P-C4' energy: -59.463 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -55.503 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -876.762802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.762802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.762802 (E_RNA) where: Base-Base interactions energy: -491.798 where: short stacking energy: -224.593 Base-Backbone interact. energy: -0.704 local terms energy: -240.260822 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -51.474 flat angles P-C4'-P energy: -41.628 tors. eta vs tors. theta energy: -66.273 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -821.171036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.171036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.771036 (E_RNA) where: Base-Base interactions energy: -460.412 where: short stacking energy: -188.939 Base-Backbone interact. energy: 0.247 local terms energy: -220.606077 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -52.797 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -776.148673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.148673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.348673 (E_RNA) where: Base-Base interactions energy: -427.660 where: short stacking energy: -190.746 Base-Backbone interact. energy: 0.226 local terms energy: -229.915428 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: -118.800 (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: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -641.393006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.393006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.793006 (E_RNA) where: Base-Base interactions energy: -352.720 where: short stacking energy: -159.066 Base-Backbone interact. energy: -1.013 local terms energy: -176.060693 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -52.776 flat angles C4'-P-C4' energy: -40.609 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -25.603 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -694.182559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.182559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.382559 (E_RNA) where: Base-Base interactions energy: -387.056 where: short stacking energy: -165.533 Base-Backbone interact. energy: -1.095 local terms energy: -187.231697 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -51.716 flat angles C4'-P-C4' energy: -40.106 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -33.644 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1044.123997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.123997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.123997 (E_RNA) where: Base-Base interactions energy: -590.406 where: short stacking energy: -271.614 Base-Backbone interact. energy: 0.383 local terms energy: -310.100380 where: bonds (distance) C4'-P energy: -57.658 bonds (distance) P-C4' energy: -57.274 flat angles C4'-P-C4' energy: -67.451 flat angles P-C4'-P energy: -44.184 tors. eta vs tors. theta energy: -83.535 Dist. restrs. and SS energy: -144.000 (S_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: 32 Temperature: 0.950000 Total energy: -1017.130013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.130013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.130013 (E_RNA) where: Base-Base interactions energy: -588.833 where: short stacking energy: -265.560 Base-Backbone interact. energy: -0.830 local terms energy: -283.466627 where: bonds (distance) C4'-P energy: -56.603 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -60.805 flat angles P-C4'-P energy: -41.435 tors. eta vs tors. theta energy: -78.485 Dist. restrs. and SS energy: -144.000 (S_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: -979.923634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.923634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.523634 (E_RNA) where: Base-Base interactions energy: -569.768 where: short stacking energy: -249.025 Base-Backbone interact. energy: -0.778 local terms energy: -268.977775 where: bonds (distance) C4'-P energy: -51.487 bonds (distance) P-C4' energy: -54.921 flat angles C4'-P-C4' energy: -56.703 flat angles P-C4'-P energy: -38.665 tors. eta vs tors. theta energy: -67.202 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -876.915467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.915467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.715467 (E_RNA) where: Base-Base interactions energy: -510.408 where: short stacking energy: -223.095 Base-Backbone interact. energy: 0.236 local terms energy: -260.543856 where: bonds (distance) C4'-P energy: -51.010 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -54.551 flat angles P-C4'-P energy: -39.440 tors. eta vs tors. theta energy: -63.557 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. 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: -881.622662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.622662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.222662 (E_RNA) where: Base-Base interactions energy: -505.733 where: short stacking energy: -209.214 Base-Backbone interact. energy: -0.798 local terms energy: -234.691013 where: bonds (distance) C4'-P energy: -45.817 bonds (distance) P-C4' energy: -57.438 flat angles C4'-P-C4' energy: -61.641 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -852.969837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.969837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.569837 (E_RNA) where: Base-Base interactions energy: -455.923 where: short stacking energy: -216.131 Base-Backbone interact. energy: -0.746 local terms energy: -255.901187 where: bonds (distance) C4'-P energy: -57.699 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -60.549 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -60.387 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -818.358590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.358590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.558590 (E_RNA) where: Base-Base interactions energy: -472.448 where: short stacking energy: -208.592 Base-Backbone interact. energy: 0.695 local terms energy: -227.805799 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -52.489 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -844.335399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.335399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.335399 (E_RNA) where: Base-Base interactions energy: -472.020 where: short stacking energy: -195.357 Base-Backbone interact. energy: 1.748 local terms energy: -230.063558 where: bonds (distance) C4'-P energy: -49.282 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -54.065 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -61.466 Dist. restrs. and SS energy: -144.000 (S_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: 32 Temperature: 1.300000 Total energy: -676.422206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.422206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.822206 (E_RNA) where: Base-Base interactions energy: -344.511 where: short stacking energy: -148.226 Base-Backbone interact. energy: -1.442 local terms energy: -209.869096 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -56.857 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -36.205 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -671.606094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.606094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.206094 (E_RNA) where: Base-Base interactions energy: -345.020 where: short stacking energy: -148.746 Base-Backbone interact. energy: 0.857 local terms energy: -214.043008 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1031.479933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.479933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.279933 (E_RNA) where: Base-Base interactions energy: -588.599 where: short stacking energy: -279.662 Base-Backbone interact. energy: -0.590 local terms energy: -300.091752 where: bonds (distance) C4'-P energy: -58.677 bonds (distance) P-C4' energy: -53.999 flat angles C4'-P-C4' energy: -64.121 flat angles P-C4'-P energy: -42.162 tors. eta vs tors. theta energy: -81.133 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1021.621248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.621248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.221248 (E_RNA) where: Base-Base interactions energy: -594.425 where: short stacking energy: -275.772 Base-Backbone interact. energy: -0.715 local terms energy: -286.081081 where: bonds (distance) C4'-P energy: -54.387 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -61.674 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -84.054 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -992.721802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.721802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.321802 (E_RNA) where: Base-Base interactions energy: -571.857 where: short stacking energy: -263.111 Base-Backbone interact. energy: -0.613 local terms energy: -279.851742 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -56.714 flat angles C4'-P-C4' energy: -56.002 flat angles P-C4'-P energy: -48.226 tors. eta vs tors. theta energy: -69.493 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -916.733703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.733703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.533703 (E_RNA) where: Base-Base interactions energy: -537.853 where: short stacking energy: -231.611 Base-Backbone interact. energy: 2.211 local terms energy: -274.891090 where: bonds (distance) C4'-P energy: -55.316 bonds (distance) P-C4' energy: -60.209 flat angles C4'-P-C4' energy: -57.212 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -66.157 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -885.692161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.692161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.492161 (E_RNA) where: Base-Base interactions energy: -509.178 where: short stacking energy: -206.713 Base-Backbone interact. energy: -0.335 local terms energy: -233.979393 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -56.613 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -844.049178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.049178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.849178 (E_RNA) where: Base-Base interactions energy: -451.795 where: short stacking energy: -193.729 Base-Backbone interact. energy: -0.554 local terms energy: -249.500686 where: bonds (distance) C4'-P energy: -47.104 bonds (distance) P-C4' energy: -51.640 flat angles C4'-P-C4' energy: -60.460 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -54.207 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -813.808242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.808242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.208242 (E_RNA) where: Base-Base interactions energy: -446.153 where: short stacking energy: -208.659 Base-Backbone interact. energy: -0.863 local terms energy: -246.192995 where: bonds (distance) C4'-P energy: -56.217 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -52.633 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -56.822 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -849.041317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.041317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.841317 (E_RNA) where: Base-Base interactions energy: -479.395 where: short stacking energy: -214.624 Base-Backbone interact. energy: -0.976 local terms energy: -226.470014 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -62.026 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -724.603881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.603881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.803881 (E_RNA) where: Base-Base interactions energy: -370.795 where: short stacking energy: -164.328 Base-Backbone interact. energy: -3.010 local terms energy: -231.998112 where: bonds (distance) C4'-P energy: -52.043 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -56.117 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -43.636 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -628.798546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.798546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.998546 (E_RNA) where: Base-Base interactions energy: -328.330 where: short stacking energy: -143.479 Base-Backbone interact. energy: -0.411 local terms energy: -190.257654 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -56.673 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -24.448 Dist. restrs. and SS energy: -109.800 (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: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1047.992977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.992977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.792977 (E_RNA) where: Base-Base interactions energy: -602.913 where: short stacking energy: -255.963 Base-Backbone interact. energy: 1.706 local terms energy: -304.585133 where: bonds (distance) C4'-P energy: -55.778 bonds (distance) P-C4' energy: -64.759 flat angles C4'-P-C4' energy: -63.941 flat angles P-C4'-P energy: -41.414 tors. eta vs tors. theta energy: -78.693 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1016.394750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.394750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.394750 (E_RNA) where: Base-Base interactions energy: -581.251 where: short stacking energy: -268.936 Base-Backbone interact. energy: -0.850 local terms energy: -290.293190 where: bonds (distance) C4'-P energy: -56.004 bonds (distance) P-C4' energy: -60.303 flat angles C4'-P-C4' energy: -63.206 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -82.267 Dist. restrs. and SS energy: -144.000 (S_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: 34 Temperature: 1.000000 Total energy: -969.300720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.300720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.900720 (E_RNA) where: Base-Base interactions energy: -547.466 where: short stacking energy: -243.291 Base-Backbone interact. energy: 0.844 local terms energy: -282.278642 where: bonds (distance) C4'-P energy: -51.214 bonds (distance) P-C4' energy: -64.590 flat angles C4'-P-C4' energy: -59.857 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -68.223 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -896.573476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.573476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.773476 (E_RNA) where: Base-Base interactions energy: -525.769 where: short stacking energy: -222.934 Base-Backbone interact. energy: 2.538 local terms energy: -263.543116 where: bonds (distance) C4'-P energy: -52.288 bonds (distance) P-C4' energy: -60.805 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -63.615 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -860.465328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.465328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.265328 (E_RNA) where: Base-Base interactions energy: -461.399 where: short stacking energy: -206.493 Base-Backbone interact. energy: -1.255 local terms energy: -264.611402 where: bonds (distance) C4'-P energy: -55.110 bonds (distance) P-C4' energy: -51.898 flat angles C4'-P-C4' energy: -65.574 flat angles P-C4'-P energy: -40.848 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -854.355372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.355372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.155372 (E_RNA) where: Base-Base interactions energy: -470.359 where: short stacking energy: -207.410 Base-Backbone interact. energy: -0.581 local terms energy: -241.214433 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -60.482 flat angles C4'-P-C4' energy: -52.998 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -796.935163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.935163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.335163 (E_RNA) where: Base-Base interactions energy: -448.554 where: short stacking energy: -198.349 Base-Backbone interact. energy: -0.786 local terms energy: -226.995619 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -51.935 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -55.745 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -800.515969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.515969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.915969 (E_RNA) where: Base-Base interactions energy: -446.331 where: short stacking energy: -191.880 Base-Backbone interact. energy: -1.635 local terms energy: -213.949488 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -49.652 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -42.742 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -703.267723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.267723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.267723 (E_RNA) where: Base-Base interactions energy: -360.844 where: short stacking energy: -169.186 Base-Backbone interact. energy: -0.554 local terms energy: -224.870302 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -52.152 flat angles C4'-P-C4' energy: -52.642 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -677.917594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.917594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.117594 (E_RNA) where: Base-Base interactions energy: -355.045 where: short stacking energy: -153.383 Base-Backbone interact. energy: -0.071 local terms energy: -204.001553 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -37.473 flat angles C4'-P-C4' energy: -54.716 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: -118.800 (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: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1066.373739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.373739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.373739 (E_RNA) where: Base-Base interactions energy: -622.594 where: short stacking energy: -275.430 Base-Backbone interact. energy: -0.676 local terms energy: -299.103976 where: bonds (distance) C4'-P energy: -49.721 bonds (distance) P-C4' energy: -60.477 flat angles C4'-P-C4' energy: -66.317 flat angles P-C4'-P energy: -35.908 tors. eta vs tors. theta energy: -86.682 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -996.981038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.981038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.381038 (E_RNA) where: Base-Base interactions energy: -566.771 where: short stacking energy: -268.615 Base-Backbone interact. energy: -0.985 local terms energy: -290.625215 where: bonds (distance) C4'-P energy: -53.056 bonds (distance) P-C4' energy: -62.152 flat angles C4'-P-C4' energy: -64.728 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -79.373 Dist. restrs. and SS energy: -138.600 (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: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -975.228952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.228952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.828952 (E_RNA) where: Base-Base interactions energy: -565.688 where: short stacking energy: -246.633 Base-Backbone interact. energy: -0.954 local terms energy: -268.187082 where: bonds (distance) C4'-P energy: -54.791 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -61.857 flat angles P-C4'-P energy: -44.528 tors. eta vs tors. theta energy: -65.774 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -899.321963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.321963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.321963 (E_RNA) where: Base-Base interactions energy: -541.372 where: short stacking energy: -225.942 Base-Backbone interact. energy: -1.893 local terms energy: -248.056909 where: bonds (distance) C4'-P energy: -56.842 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -48.781 flat angles P-C4'-P energy: -35.261 tors. eta vs tors. theta energy: -66.514 Dist. restrs. and SS energy: -108.000 (S_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: 35 Temperature: 1.100000 Total energy: -873.402894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.402894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.202894 (E_RNA) where: Base-Base interactions energy: -470.290 where: short stacking energy: -198.739 Base-Backbone interact. energy: -1.027 local terms energy: -259.885057 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -53.652 flat angles C4'-P-C4' energy: -61.378 flat angles P-C4'-P energy: -40.406 tors. eta vs tors. theta energy: -52.383 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -823.773722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.773722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.173722 (E_RNA) where: Base-Base interactions energy: -463.697 where: short stacking energy: -212.233 Base-Backbone interact. energy: 0.225 local terms energy: -239.701586 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -46.788 flat angles P-C4'-P energy: -36.438 tors. eta vs tors. theta energy: -62.450 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -812.112638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.112638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.912638 (E_RNA) where: Base-Base interactions energy: -425.619 where: short stacking energy: -184.684 Base-Backbone interact. energy: -0.898 local terms energy: -243.395614 where: bonds (distance) C4'-P energy: -55.087 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -63.062 flat angles P-C4'-P energy: -35.743 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: -142.200 (S_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: 35 Temperature: 1.250000 Total energy: -846.758238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.758238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.958238 (E_RNA) where: Base-Base interactions energy: -467.416 where: short stacking energy: -214.172 Base-Backbone interact. energy: 0.866 local terms energy: -243.408351 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -50.414 flat angles C4'-P-C4' energy: -60.828 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -58.845 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -704.991900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.991900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.191900 (E_RNA) where: Base-Base interactions energy: -366.631 where: short stacking energy: -160.880 Base-Backbone interact. energy: 1.717 local terms energy: -212.278118 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -45.300 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -37.336 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -643.021921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.021921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.021921 (E_RNA) where: Base-Base interactions energy: -313.799 where: short stacking energy: -128.177 Base-Backbone interact. energy: 1.380 local terms energy: -213.602928 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -53.906 flat angles C4'-P-C4' energy: -51.872 flat angles P-C4'-P energy: -43.452 tors. eta vs tors. theta energy: -20.814 Dist. restrs. and SS energy: -117.000 (S_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: 36 Temperature: 0.900000 Total energy: -1073.890299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.890299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.690299 (E_RNA) where: Base-Base interactions energy: -615.979 where: short stacking energy: -278.444 Base-Backbone interact. energy: -0.375 local terms energy: -315.336196 where: bonds (distance) C4'-P energy: -60.388 bonds (distance) P-C4' energy: -60.047 flat angles C4'-P-C4' energy: -58.873 flat angles P-C4'-P energy: -49.660 tors. eta vs tors. theta energy: -86.368 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -997.828602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.828602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.228602 (E_RNA) where: Base-Base interactions energy: -562.866 where: short stacking energy: -257.109 Base-Backbone interact. energy: -0.612 local terms energy: -295.750073 where: bonds (distance) C4'-P energy: -64.344 bonds (distance) P-C4' energy: -57.396 flat angles C4'-P-C4' energy: -57.082 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -77.539 Dist. restrs. and SS energy: -138.600 (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: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -990.495019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.495019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.295019 (E_RNA) where: Base-Base interactions energy: -577.915 where: short stacking energy: -258.593 Base-Backbone interact. energy: -0.463 local terms energy: -269.917500 where: bonds (distance) C4'-P energy: -51.086 bonds (distance) P-C4' energy: -53.965 flat angles C4'-P-C4' energy: -55.274 flat angles P-C4'-P energy: -41.527 tors. eta vs tors. theta energy: -68.066 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -908.051203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.051203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.851203 (E_RNA) where: Base-Base interactions energy: -521.893 where: short stacking energy: -212.599 Base-Backbone interact. energy: 0.002 local terms energy: -270.959684 where: bonds (distance) C4'-P energy: -56.768 bonds (distance) P-C4' energy: -50.763 flat angles C4'-P-C4' energy: -62.252 flat angles P-C4'-P energy: -43.123 tors. eta vs tors. theta energy: -58.054 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -878.479832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.479832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.679832 (E_RNA) where: Base-Base interactions energy: -494.402 where: short stacking energy: -220.968 Base-Backbone interact. energy: -0.666 local terms energy: -264.612485 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -54.730 flat angles C4'-P-C4' energy: -63.050 flat angles P-C4'-P energy: -37.308 tors. eta vs tors. theta energy: -63.560 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -856.135112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.135112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.735112 (E_RNA) where: Base-Base interactions energy: -458.030 where: short stacking energy: -206.390 Base-Backbone interact. energy: -0.704 local terms energy: -257.001276 where: bonds (distance) C4'-P energy: -56.851 bonds (distance) P-C4' energy: -52.178 flat angles C4'-P-C4' energy: -52.939 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -62.718 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -815.643518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.643518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.243518 (E_RNA) where: Base-Base interactions energy: -445.638 where: short stacking energy: -187.087 Base-Backbone interact. energy: -1.850 local terms energy: -227.755398 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -50.827 flat angles P-C4'-P energy: -41.191 tors. eta vs tors. theta energy: -41.663 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -793.450054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.450054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.250054 (E_RNA) where: Base-Base interactions energy: -422.630 where: short stacking energy: -180.538 Base-Backbone interact. energy: -0.595 local terms energy: -228.025705 where: bonds (distance) C4'-P energy: -51.469 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -45.379 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -45.257 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -689.726937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.726937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.926937 (E_RNA) where: Base-Base interactions energy: -360.127 where: short stacking energy: -167.278 Base-Backbone interact. energy: 5.627 local terms energy: -216.426855 where: bonds (distance) C4'-P energy: -47.320 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -54.086 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -679.674749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.674749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.074749 (E_RNA) where: Base-Base interactions energy: -357.501 where: short stacking energy: -138.598 Base-Backbone interact. energy: 0.174 local terms energy: -183.747281 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -52.908 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1080.756376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.756376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.756376 (E_RNA) where: Base-Base interactions energy: -639.929 where: short stacking energy: -282.915 Base-Backbone interact. energy: 0.027 local terms energy: -296.853731 where: bonds (distance) C4'-P energy: -57.985 bonds (distance) P-C4' energy: -52.920 flat angles C4'-P-C4' energy: -64.476 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -83.195 Dist. restrs. and SS energy: -144.000 (S_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: 37 Temperature: 0.950000 Total energy: -999.053335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.053335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.053335 (E_RNA) where: Base-Base interactions energy: -589.219 where: short stacking energy: -275.545 Base-Backbone interact. energy: -0.729 local terms energy: -265.105403 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -60.359 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -71.377 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -988.366095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.366095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.366095 (E_RNA) where: Base-Base interactions energy: -566.881 where: short stacking energy: -262.544 Base-Backbone interact. energy: -0.236 local terms energy: -277.249771 where: bonds (distance) C4'-P energy: -53.042 bonds (distance) P-C4' energy: -54.054 flat angles C4'-P-C4' energy: -60.490 flat angles P-C4'-P energy: -39.906 tors. eta vs tors. theta energy: -69.758 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -889.588644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.588644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.188644 (E_RNA) where: Base-Base interactions energy: -500.790 where: short stacking energy: -217.556 Base-Backbone interact. energy: 2.196 local terms energy: -268.594072 where: bonds (distance) C4'-P energy: -52.015 bonds (distance) P-C4' energy: -55.728 flat angles C4'-P-C4' energy: -63.467 flat angles P-C4'-P energy: -38.476 tors. eta vs tors. theta energy: -58.908 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -883.567456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.567456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.967456 (E_RNA) where: Base-Base interactions energy: -522.376 where: short stacking energy: -217.121 Base-Backbone interact. energy: 0.423 local terms energy: -250.014873 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -51.769 flat angles C4'-P-C4' energy: -53.308 flat angles P-C4'-P energy: -45.220 tors. eta vs tors. theta energy: -53.494 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -838.953993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.953993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.753993 (E_RNA) where: Base-Base interactions energy: -444.166 where: short stacking energy: -192.840 Base-Backbone interact. energy: -2.371 local terms energy: -250.217309 where: bonds (distance) C4'-P energy: -47.100 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -54.669 flat angles P-C4'-P energy: -40.829 tors. eta vs tors. theta energy: -58.221 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -808.136109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.136109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.936109 (E_RNA) where: Base-Base interactions energy: -449.345 where: short stacking energy: -190.829 Base-Backbone interact. energy: -0.643 local terms energy: -215.947673 where: bonds (distance) C4'-P energy: -47.881 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -54.853 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -799.650837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.650837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.250837 (E_RNA) where: Base-Base interactions energy: -442.057 where: short stacking energy: -187.473 Base-Backbone interact. energy: 1.171 local terms energy: -218.364896 where: bonds (distance) C4'-P energy: -56.141 bonds (distance) P-C4' energy: -49.348 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -724.300230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.300230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.500230 (E_RNA) where: Base-Base interactions energy: -385.685 where: short stacking energy: -172.864 Base-Backbone interact. energy: 1.565 local terms energy: -221.380328 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -60.695 flat angles P-C4'-P energy: -37.807 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -724.328117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.328117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.528117 (E_RNA) where: Base-Base interactions energy: -391.152 where: short stacking energy: -155.973 Base-Backbone interact. energy: -0.852 local terms energy: -195.524031 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1092.818179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.818179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.818179 (E_RNA) where: Base-Base interactions energy: -631.255 where: short stacking energy: -293.933 Base-Backbone interact. energy: 1.164 local terms energy: -318.727143 where: bonds (distance) C4'-P energy: -55.743 bonds (distance) P-C4' energy: -59.155 flat angles C4'-P-C4' energy: -66.741 flat angles P-C4'-P energy: -48.207 tors. eta vs tors. theta energy: -88.881 Dist. restrs. and SS energy: -144.000 (S_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: 38 Temperature: 0.950000 Total energy: -983.909396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.909396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.709396 (E_RNA) where: Base-Base interactions energy: -560.460 where: short stacking energy: -249.055 Base-Backbone interact. energy: 1.275 local terms energy: -282.524161 where: bonds (distance) C4'-P energy: -49.713 bonds (distance) P-C4' energy: -61.891 flat angles C4'-P-C4' energy: -64.447 flat angles P-C4'-P energy: -39.720 tors. eta vs tors. theta energy: -66.754 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -966.426146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.426146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.026146 (E_RNA) where: Base-Base interactions energy: -528.940 where: short stacking energy: -255.345 Base-Backbone interact. energy: -1.247 local terms energy: -295.838330 where: bonds (distance) C4'-P energy: -61.568 bonds (distance) P-C4' energy: -58.281 flat angles C4'-P-C4' energy: -61.616 flat angles P-C4'-P energy: -45.904 tors. eta vs tors. theta energy: -68.469 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -884.622139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.622139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.022139 (E_RNA) where: Base-Base interactions energy: -491.242 where: short stacking energy: -224.510 Base-Backbone interact. energy: -0.818 local terms energy: -271.961522 where: bonds (distance) C4'-P energy: -51.631 bonds (distance) P-C4' energy: -56.213 flat angles C4'-P-C4' energy: -54.292 flat angles P-C4'-P energy: -41.387 tors. eta vs tors. theta energy: -68.439 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -921.485108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.485108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.285108 (E_RNA) where: Base-Base interactions energy: -541.921 where: short stacking energy: -236.094 Base-Backbone interact. energy: 1.179 local terms energy: -265.543262 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -60.110 flat angles P-C4'-P energy: -47.863 tors. eta vs tors. theta energy: -61.115 Dist. restrs. and SS energy: -115.200 (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: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -868.650848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.650848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.250848 (E_RNA) where: Base-Base interactions energy: -470.020 where: short stacking energy: -199.946 Base-Backbone interact. energy: -1.265 local terms energy: -256.965747 where: bonds (distance) C4'-P energy: -51.647 bonds (distance) P-C4' energy: -52.042 flat angles C4'-P-C4' energy: -50.334 flat angles P-C4'-P energy: -41.746 tors. eta vs tors. theta energy: -61.197 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -814.377982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.377982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.777982 (E_RNA) where: Base-Base interactions energy: -438.042 where: short stacking energy: -193.902 Base-Backbone interact. energy: -1.386 local terms energy: -236.349707 where: bonds (distance) C4'-P energy: -49.915 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -61.733 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -802.740173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.740173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.140173 (E_RNA) where: Base-Base interactions energy: -427.261 where: short stacking energy: -181.717 Base-Backbone interact. energy: -0.564 local terms energy: -236.315358 where: bonds (distance) C4'-P energy: -53.982 bonds (distance) P-C4' energy: -56.615 flat angles C4'-P-C4' energy: -56.763 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -44.264 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -771.708124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.708124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.708124 (E_RNA) where: Base-Base interactions energy: -395.871 where: short stacking energy: -163.971 Base-Backbone interact. energy: 1.335 local terms energy: -233.172645 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -62.775 flat angles C4'-P-C4' energy: -59.877 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: -144.000 (S_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: 38 Temperature: 1.350000 Total energy: -678.793894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.793894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.993894 (E_RNA) where: Base-Base interactions energy: -343.826 where: short stacking energy: -152.608 Base-Backbone interact. energy: 0.310 local terms energy: -216.477141 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -51.433 flat angles C4'-P-C4' energy: -54.608 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: -118.800 (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: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1062.753700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.753700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.753700 (E_RNA) where: Base-Base interactions energy: -619.703 where: short stacking energy: -281.004 Base-Backbone interact. energy: -0.287 local terms energy: -298.763569 where: bonds (distance) C4'-P energy: -56.233 bonds (distance) P-C4' energy: -51.873 flat angles C4'-P-C4' energy: -62.357 flat angles P-C4'-P energy: -41.936 tors. eta vs tors. theta energy: -86.364 Dist. restrs. and SS energy: -144.000 (S_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: 39 Temperature: 0.950000 Total energy: -993.126724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.126724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.126724 (E_RNA) where: Base-Base interactions energy: -559.042 where: short stacking energy: -254.106 Base-Backbone interact. energy: -0.146 local terms energy: -289.938957 where: bonds (distance) C4'-P energy: -51.874 bonds (distance) P-C4' energy: -59.653 flat angles C4'-P-C4' energy: -65.178 flat angles P-C4'-P energy: -44.120 tors. eta vs tors. theta energy: -69.113 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -976.281384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.281384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.281384 (E_RNA) where: Base-Base interactions energy: -555.309 where: short stacking energy: -245.452 Base-Backbone interact. energy: -0.838 local terms energy: -276.134387 where: bonds (distance) C4'-P energy: -58.201 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -51.645 flat angles P-C4'-P energy: -49.750 tors. eta vs tors. theta energy: -75.318 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -918.663959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.663959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.063959 (E_RNA) where: Base-Base interactions energy: -542.503 where: short stacking energy: -244.683 Base-Backbone interact. energy: -1.935 local terms energy: -262.625615 where: bonds (distance) C4'-P energy: -46.743 bonds (distance) P-C4' energy: -53.357 flat angles C4'-P-C4' energy: -57.546 flat angles P-C4'-P energy: -42.320 tors. eta vs tors. theta energy: -62.660 Dist. restrs. and SS energy: -111.600 (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: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -869.021427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.021427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.221427 (E_RNA) where: Base-Base interactions energy: -474.284 where: short stacking energy: -219.660 Base-Backbone interact. energy: -0.482 local terms energy: -275.455510 where: bonds (distance) C4'-P energy: -56.400 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -62.450 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -68.891 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -851.678062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.678062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.478062 (E_RNA) where: Base-Base interactions energy: -477.493 where: short stacking energy: -201.815 Base-Backbone interact. energy: -0.800 local terms energy: -231.185126 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -63.265 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -838.486895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.486895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.286895 (E_RNA) where: Base-Base interactions energy: -471.806 where: short stacking energy: -209.460 Base-Backbone interact. energy: -1.421 local terms energy: -223.058999 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -55.619 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -815.493934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.493934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.893934 (E_RNA) where: Base-Base interactions energy: -434.143 where: short stacking energy: -197.225 Base-Backbone interact. energy: -1.129 local terms energy: -241.622619 where: bonds (distance) C4'-P energy: -49.768 bonds (distance) P-C4' energy: -50.812 flat angles C4'-P-C4' energy: -48.178 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -61.389 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -788.321944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.321944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.921944 (E_RNA) where: Base-Base interactions energy: -428.125 where: short stacking energy: -166.616 Base-Backbone interact. energy: -0.776 local terms energy: -219.021235 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -44.429 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -669.902729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.902729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.302729 (E_RNA) where: Base-Base interactions energy: -340.233 where: short stacking energy: -146.704 Base-Backbone interact. energy: -0.727 local terms energy: -208.342052 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -58.138 flat angles C4'-P-C4' energy: -52.390 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -29.184 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1057.926633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.926633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.926633 (E_RNA) where: Base-Base interactions energy: -618.596 where: short stacking energy: -291.721 Base-Backbone interact. energy: 4.366 local terms energy: -299.697564 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -63.679 flat angles C4'-P-C4' energy: -68.101 flat angles P-C4'-P energy: -37.376 tors. eta vs tors. theta energy: -83.204 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -991.911915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.911915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.911915 (E_RNA) where: Base-Base interactions energy: -553.958 where: short stacking energy: -245.130 Base-Backbone interact. energy: -0.136 local terms energy: -293.817780 where: bonds (distance) C4'-P energy: -55.303 bonds (distance) P-C4' energy: -63.596 flat angles C4'-P-C4' energy: -63.672 flat angles P-C4'-P energy: -40.382 tors. eta vs tors. theta energy: -70.865 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -970.637125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.637125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.637125 (E_RNA) where: Base-Base interactions energy: -548.123 where: short stacking energy: -243.439 Base-Backbone interact. energy: 1.426 local terms energy: -279.940325 where: bonds (distance) C4'-P energy: -55.547 bonds (distance) P-C4' energy: -51.737 flat angles C4'-P-C4' energy: -57.627 flat angles P-C4'-P energy: -43.533 tors. eta vs tors. theta energy: -71.496 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -933.706476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.706476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.306476 (E_RNA) where: Base-Base interactions energy: -549.717 where: short stacking energy: -233.285 Base-Backbone interact. energy: -1.138 local terms energy: -269.450964 where: bonds (distance) C4'-P energy: -48.801 bonds (distance) P-C4' energy: -58.325 flat angles C4'-P-C4' energy: -60.367 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -70.173 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -858.372375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.372375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.972375 (E_RNA) where: Base-Base interactions energy: -465.096 where: short stacking energy: -221.338 Base-Backbone interact. energy: -1.035 local terms energy: -251.842053 where: bonds (distance) C4'-P energy: -54.094 bonds (distance) P-C4' energy: -51.237 flat angles C4'-P-C4' energy: -52.368 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -54.152 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -842.189429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.189429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.189429 (E_RNA) where: Base-Base interactions energy: -472.808 where: short stacking energy: -216.796 Base-Backbone interact. energy: 0.612 local terms energy: -252.992755 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -54.094 flat angles C4'-P-C4' energy: -52.718 flat angles P-C4'-P energy: -38.932 tors. eta vs tors. theta energy: -59.568 Dist. restrs. and SS energy: -117.000 (S_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: 40 Temperature: 1.200000 Total energy: -810.934280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.934280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.934280 (E_RNA) where: Base-Base interactions energy: -444.680 where: short stacking energy: -178.930 Base-Backbone interact. energy: -0.468 local terms energy: -221.785809 where: bonds (distance) C4'-P energy: -50.941 bonds (distance) P-C4' energy: -47.846 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -792.869073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.869073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.269073 (E_RNA) where: Base-Base interactions energy: -436.695 where: short stacking energy: -190.830 Base-Backbone interact. energy: -0.057 local terms energy: -217.517224 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -60.677 flat angles C4'-P-C4' energy: -47.186 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -719.752795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.752795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.952795 (E_RNA) where: Base-Base interactions energy: -384.633 where: short stacking energy: -161.963 Base-Backbone interact. energy: 1.197 local terms energy: -217.517577 where: bonds (distance) C4'-P energy: -49.261 bonds (distance) P-C4' energy: -52.739 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -762.202546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.202546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.202546 (E_RNA) where: Base-Base interactions energy: -413.772 where: short stacking energy: -158.679 Base-Backbone interact. energy: -1.337 local terms energy: -203.092920 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: -144.000 (S_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: 41 Temperature: 0.900000 Total energy: -1038.368403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.368403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.368403 (E_RNA) where: Base-Base interactions energy: -590.892 where: short stacking energy: -272.297 Base-Backbone interact. energy: -0.868 local terms energy: -302.608300 where: bonds (distance) C4'-P energy: -62.336 bonds (distance) P-C4' energy: -60.039 flat angles C4'-P-C4' energy: -65.895 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -76.026 Dist. restrs. and SS energy: -144.000 (S_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: -1006.882808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.882808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.882808 (E_RNA) where: Base-Base interactions energy: -583.578 where: short stacking energy: -267.007 Base-Backbone interact. energy: -0.165 local terms energy: -279.139411 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -52.922 flat angles C4'-P-C4' energy: -69.741 flat angles P-C4'-P energy: -41.294 tors. eta vs tors. theta energy: -72.756 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -972.286830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.286830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.286830 (E_RNA) where: Base-Base interactions energy: -545.642 where: short stacking energy: -233.283 Base-Backbone interact. energy: -0.553 local terms energy: -282.092049 where: bonds (distance) C4'-P energy: -60.847 bonds (distance) P-C4' energy: -60.259 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -40.006 tors. eta vs tors. theta energy: -69.137 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -922.810067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.810067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.410067 (E_RNA) where: Base-Base interactions energy: -535.892 where: short stacking energy: -225.732 Base-Backbone interact. energy: -0.813 local terms energy: -272.704705 where: bonds (distance) C4'-P energy: -50.245 bonds (distance) P-C4' energy: -51.991 flat angles C4'-P-C4' energy: -66.134 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -70.529 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -874.038992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.038992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.838992 (E_RNA) where: Base-Base interactions energy: -478.418 where: short stacking energy: -219.422 Base-Backbone interact. energy: -0.913 local terms energy: -252.507868 where: bonds (distance) C4'-P energy: -53.397 bonds (distance) P-C4' energy: -55.037 flat angles C4'-P-C4' energy: -58.693 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -839.661118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.661118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.861118 (E_RNA) where: Base-Base interactions energy: -479.889 where: short stacking energy: -223.105 Base-Backbone interact. energy: 0.515 local terms energy: -241.487379 where: bonds (distance) C4'-P energy: -57.045 bonds (distance) P-C4' energy: -49.358 flat angles C4'-P-C4' energy: -53.335 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -864.514137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.514137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.714137 (E_RNA) where: Base-Base interactions energy: -479.007 where: short stacking energy: -215.432 Base-Backbone interact. energy: -0.994 local terms energy: -247.713112 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -51.395 flat angles C4'-P-C4' energy: -57.401 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -55.249 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -867.182090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.182090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.582090 (E_RNA) where: Base-Base interactions energy: -495.270 where: short stacking energy: -212.367 Base-Backbone interact. energy: 0.643 local terms energy: -233.955534 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -44.911 flat angles C4'-P-C4' energy: -53.129 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -65.442 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -739.329489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.329489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.529489 (E_RNA) where: Base-Base interactions energy: -413.350 where: short stacking energy: -178.698 Base-Backbone interact. energy: -2.433 local terms energy: -213.746851 where: bonds (distance) C4'-P energy: -50.306 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -52.465 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -42.422 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -731.462860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.462860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.062860 (E_RNA) where: Base-Base interactions energy: -374.617 where: short stacking energy: -154.453 Base-Backbone interact. energy: -0.707 local terms energy: -215.738774 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -54.554 flat angles P-C4'-P energy: -38.598 tors. eta vs tors. theta energy: -32.729 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1038.184342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.184342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.184342 (E_RNA) where: Base-Base interactions energy: -588.912 where: short stacking energy: -271.820 Base-Backbone interact. energy: -0.145 local terms energy: -305.127478 where: bonds (distance) C4'-P energy: -61.541 bonds (distance) P-C4' energy: -61.487 flat angles C4'-P-C4' energy: -66.224 flat angles P-C4'-P energy: -38.771 tors. eta vs tors. theta energy: -77.105 Dist. restrs. and SS energy: -144.000 (S_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: 42 Temperature: 0.950000 Total energy: -1032.156019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.156019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.956019 (E_RNA) where: Base-Base interactions energy: -586.985 where: short stacking energy: -263.206 Base-Backbone interact. energy: -0.309 local terms energy: -302.662413 where: bonds (distance) C4'-P energy: -53.204 bonds (distance) P-C4' energy: -63.381 flat angles C4'-P-C4' energy: -63.427 flat angles P-C4'-P energy: -42.832 tors. eta vs tors. theta energy: -79.819 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -990.917643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.917643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.917643 (E_RNA) where: Base-Base interactions energy: -549.991 where: short stacking energy: -243.635 Base-Backbone interact. energy: -0.465 local terms energy: -296.461421 where: bonds (distance) C4'-P energy: -65.012 bonds (distance) P-C4' energy: -54.596 flat angles C4'-P-C4' energy: -59.538 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -80.048 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -927.116827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.116827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.316827 (E_RNA) where: Base-Base interactions energy: -553.513 where: short stacking energy: -241.524 Base-Backbone interact. energy: 1.755 local terms energy: -265.559261 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -63.724 flat angles P-C4'-P energy: -43.661 tors. eta vs tors. theta energy: -67.983 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -881.081518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.081518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.681518 (E_RNA) where: Base-Base interactions energy: -496.160 where: short stacking energy: -216.598 Base-Backbone interact. energy: -0.283 local terms energy: -244.238398 where: bonds (distance) C4'-P energy: -54.367 bonds (distance) P-C4' energy: -41.151 flat angles C4'-P-C4' energy: -57.836 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -54.281 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -830.896175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.896175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.096175 (E_RNA) where: Base-Base interactions energy: -469.158 where: short stacking energy: -198.129 Base-Backbone interact. energy: -0.348 local terms energy: -242.589985 where: bonds (distance) C4'-P energy: -55.833 bonds (distance) P-C4' energy: -66.787 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -45.453 Dist. restrs. and SS energy: -118.800 (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: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -838.498798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.498798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.098798 (E_RNA) where: Base-Base interactions energy: -451.508 where: short stacking energy: -202.395 Base-Backbone interact. energy: -1.791 local terms energy: -244.800087 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -54.873 flat angles C4'-P-C4' energy: -52.953 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -54.853 Dist. restrs. and SS energy: -140.400 (S_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: 42 Temperature: 1.250000 Total energy: -802.851349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.851349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.451349 (E_RNA) where: Base-Base interactions energy: -443.347 where: short stacking energy: -197.336 Base-Backbone interact. energy: -1.033 local terms energy: -218.072138 where: bonds (distance) C4'-P energy: -56.436 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -784.578482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.578482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.378482 (E_RNA) where: Base-Base interactions energy: -411.661 where: short stacking energy: -174.477 Base-Backbone interact. energy: -0.784 local terms energy: -229.933666 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -53.348 flat angles C4'-P-C4' energy: -48.487 flat angles P-C4'-P energy: -34.526 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -671.016867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.016867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.016867 (E_RNA) where: Base-Base interactions energy: -326.436 where: short stacking energy: -132.264 Base-Backbone interact. energy: 0.881 local terms energy: -219.462156 where: bonds (distance) C4'-P energy: -52.417 bonds (distance) P-C4' energy: -53.851 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -37.824 tors. eta vs tors. theta energy: -32.781 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -1027.961852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.961852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.761852 (E_RNA) where: Base-Base interactions energy: -587.314 where: short stacking energy: -258.421 Base-Backbone interact. energy: 3.063 local terms energy: -301.510332 where: bonds (distance) C4'-P energy: -63.951 bonds (distance) P-C4' energy: -54.970 flat angles C4'-P-C4' energy: -63.825 flat angles P-C4'-P energy: -38.924 tors. eta vs tors. theta energy: -79.841 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1005.675668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.675668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.475668 (E_RNA) where: Base-Base interactions energy: -569.706 where: short stacking energy: -247.459 Base-Backbone interact. energy: -0.688 local terms energy: -293.081092 where: bonds (distance) C4'-P energy: -55.102 bonds (distance) P-C4' energy: -59.792 flat angles C4'-P-C4' energy: -60.179 flat angles P-C4'-P energy: -46.140 tors. eta vs tors. theta energy: -71.868 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1033.528211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.528211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.128211 (E_RNA) where: Base-Base interactions energy: -603.356 where: short stacking energy: -273.402 Base-Backbone interact. energy: -0.798 local terms energy: -288.974105 where: bonds (distance) C4'-P energy: -54.911 bonds (distance) P-C4' energy: -57.481 flat angles C4'-P-C4' energy: -62.617 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -77.924 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -910.361223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.361223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.961223 (E_RNA) where: Base-Base interactions energy: -508.611 where: short stacking energy: -224.133 Base-Backbone interact. energy: -0.278 local terms energy: -261.072376 where: bonds (distance) C4'-P energy: -54.522 bonds (distance) P-C4' energy: -49.306 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -41.186 tors. eta vs tors. theta energy: -66.350 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -896.074686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.074686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.674686 (E_RNA) where: Base-Base interactions energy: -541.440 where: short stacking energy: -225.153 Base-Backbone interact. energy: -1.825 local terms energy: -239.409852 where: bonds (distance) C4'-P energy: -56.605 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -59.167 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -864.090962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.090962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.690962 (E_RNA) where: Base-Base interactions energy: -485.409 where: short stacking energy: -203.575 Base-Backbone interact. energy: -0.227 local terms energy: -238.055488 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -52.865 flat angles C4'-P-C4' energy: -47.637 flat angles P-C4'-P energy: -38.576 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -829.661851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.661851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.061851 (E_RNA) where: Base-Base interactions energy: -456.837 where: short stacking energy: -200.729 Base-Backbone interact. energy: -0.790 local terms energy: -251.435185 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -58.997 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -67.013 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -801.882911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.882911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.282911 (E_RNA) where: Base-Base interactions energy: -440.610 where: short stacking energy: -178.937 Base-Backbone interact. energy: -1.816 local terms energy: -220.856285 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -53.741 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -765.822537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.822537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.822537 (E_RNA) where: Base-Base interactions energy: -416.704 where: short stacking energy: -168.908 Base-Backbone interact. energy: 0.373 local terms energy: -214.491844 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -54.033 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: -135.000 (S_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: 43 Temperature: 1.350000 Total energy: -692.208820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.208820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.408820 (E_RNA) where: Base-Base interactions energy: -366.534 where: short stacking energy: -146.528 Base-Backbone interact. energy: 0.966 local terms energy: -198.840367 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -52.548 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -33.511 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1032.946945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.946945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.946945 (E_RNA) where: Base-Base interactions energy: -604.949 where: short stacking energy: -269.958 Base-Backbone interact. energy: -0.769 local terms energy: -283.228985 where: bonds (distance) C4'-P energy: -52.012 bonds (distance) P-C4' energy: -61.873 flat angles C4'-P-C4' energy: -55.889 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -75.341 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1006.551121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.551121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.551121 (E_RNA) where: Base-Base interactions energy: -552.825 where: short stacking energy: -248.083 Base-Backbone interact. energy: 0.831 local terms energy: -310.557675 where: bonds (distance) C4'-P energy: -58.459 bonds (distance) P-C4' energy: -65.895 flat angles C4'-P-C4' energy: -63.223 flat angles P-C4'-P energy: -43.199 tors. eta vs tors. theta energy: -79.782 Dist. restrs. and SS energy: -144.000 (S_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: 44 Temperature: 1.000000 Total energy: -1011.316778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.316778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.116778 (E_RNA) where: Base-Base interactions energy: -581.606 where: short stacking energy: -270.250 Base-Backbone interact. energy: -0.181 local terms energy: -287.329050 where: bonds (distance) C4'-P energy: -51.968 bonds (distance) P-C4' energy: -50.022 flat angles C4'-P-C4' energy: -59.756 flat angles P-C4'-P energy: -41.796 tors. eta vs tors. theta energy: -83.786 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -899.884135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.884135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.484135 (E_RNA) where: Base-Base interactions energy: -520.530 where: short stacking energy: -233.151 Base-Backbone interact. energy: 1.480 local terms energy: -240.433729 where: bonds (distance) C4'-P energy: -50.609 bonds (distance) P-C4' energy: -49.771 flat angles C4'-P-C4' energy: -57.181 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -881.600736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.600736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.400736 (E_RNA) where: Base-Base interactions energy: -487.527 where: short stacking energy: -198.598 Base-Backbone interact. energy: -0.400 local terms energy: -251.474037 where: bonds (distance) C4'-P energy: -53.036 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -59.328 flat angles P-C4'-P energy: -41.443 tors. eta vs tors. theta energy: -52.383 Dist. restrs. and SS energy: -142.200 (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: 44 Temperature: 1.150000 Total energy: -872.264139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.264139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.664139 (E_RNA) where: Base-Base interactions energy: -512.501 where: short stacking energy: -223.737 Base-Backbone interact. energy: -1.142 local terms energy: -247.021231 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -56.650 flat angles C4'-P-C4' energy: -53.809 flat angles P-C4'-P energy: -37.099 tors. eta vs tors. theta energy: -60.640 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -846.808943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.808943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.608943 (E_RNA) where: Base-Base interactions energy: -474.215 where: short stacking energy: -202.935 Base-Backbone interact. energy: -0.682 local terms energy: -229.712098 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -51.278 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -55.374 Dist. restrs. and SS energy: -142.200 (S_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: 44 Temperature: 1.250000 Total energy: -795.919072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.919072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.319072 (E_RNA) where: Base-Base interactions energy: -447.105 where: short stacking energy: -206.848 Base-Backbone interact. energy: 0.956 local terms energy: -229.170738 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -52.995 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -54.390 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -788.871294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.871294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.671294 (E_RNA) where: Base-Base interactions energy: -443.437 where: short stacking energy: -186.554 Base-Backbone interact. energy: 7.048 local terms energy: -210.282760 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -48.502 flat angles C4'-P-C4' energy: -52.922 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -765.979197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.979197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.579197 (E_RNA) where: Base-Base interactions energy: -408.223 where: short stacking energy: -164.464 Base-Backbone interact. energy: 1.136 local terms energy: -218.491764 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -54.798 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1036.874966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.874966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.674966 (E_RNA) where: Base-Base interactions energy: -602.238 where: short stacking energy: -257.969 Base-Backbone interact. energy: -0.704 local terms energy: -291.733290 where: bonds (distance) C4'-P energy: -51.594 bonds (distance) P-C4' energy: -57.383 flat angles C4'-P-C4' energy: -63.814 flat angles P-C4'-P energy: -45.736 tors. eta vs tors. theta energy: -73.206 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1038.432238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.432238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.232238 (E_RNA) where: Base-Base interactions energy: -585.423 where: short stacking energy: -262.465 Base-Backbone interact. energy: -0.483 local terms energy: -310.327203 where: bonds (distance) C4'-P energy: -54.531 bonds (distance) P-C4' energy: -62.698 flat angles C4'-P-C4' energy: -69.411 flat angles P-C4'-P energy: -41.747 tors. eta vs tors. theta energy: -81.940 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -976.809597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.809597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.809597 (E_RNA) where: Base-Base interactions energy: -554.669 where: short stacking energy: -260.132 Base-Backbone interact. energy: -0.558 local terms energy: -277.581992 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -56.011 flat angles C4'-P-C4' energy: -58.806 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -77.188 Dist. restrs. and SS energy: -144.000 (S_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: 45 Temperature: 1.050000 Total energy: -904.684789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.684789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.084789 (E_RNA) where: Base-Base interactions energy: -508.294 where: short stacking energy: -216.347 Base-Backbone interact. energy: 0.090 local terms energy: -257.879929 where: bonds (distance) C4'-P energy: -56.979 bonds (distance) P-C4' energy: -57.391 flat angles C4'-P-C4' energy: -54.246 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -52.400 Dist. restrs. and SS energy: -138.600 (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: 45 Temperature: 1.100000 Total energy: -884.128482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.128482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.928482 (E_RNA) where: Base-Base interactions energy: -495.955 where: short stacking energy: -227.617 Base-Backbone interact. energy: 0.790 local terms energy: -246.763207 where: bonds (distance) C4'-P energy: -55.555 bonds (distance) P-C4' energy: -54.470 flat angles C4'-P-C4' energy: -51.013 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -53.289 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -837.066083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.066083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.066083 (E_RNA) where: Base-Base interactions energy: -443.544 where: short stacking energy: -206.205 Base-Backbone interact. energy: -0.934 local terms energy: -248.588518 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -52.457 flat angles C4'-P-C4' energy: -52.894 flat angles P-C4'-P energy: -43.473 tors. eta vs tors. theta energy: -54.663 Dist. restrs. and SS energy: -144.000 (S_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: 45 Temperature: 1.200000 Total energy: -854.699561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.699561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.699561 (E_RNA) where: Base-Base interactions energy: -509.991 where: short stacking energy: -213.189 Base-Backbone interact. energy: -1.496 local terms energy: -226.211782 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -54.337 flat angles C4'-P-C4' energy: -54.083 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: -117.000 (S_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: 45 Temperature: 1.250000 Total energy: -798.480055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.480055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.280055 (E_RNA) where: Base-Base interactions energy: -457.870 where: short stacking energy: -216.284 Base-Backbone interact. energy: -0.444 local terms energy: -197.965284 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -44.165 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -800.111790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.111790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.311790 (E_RNA) where: Base-Base interactions energy: -456.544 where: short stacking energy: -199.698 Base-Backbone interact. energy: -1.187 local terms energy: -223.580815 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -56.292 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -768.200030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.200030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.000030 (E_RNA) where: Base-Base interactions energy: -398.757 where: short stacking energy: -187.336 Base-Backbone interact. energy: 2.566 local terms energy: -238.808386 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -50.813 flat angles C4'-P-C4' energy: -50.297 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -53.499 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1050.169666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.169666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.169666 (E_RNA) where: Base-Base interactions energy: -605.859 where: short stacking energy: -275.351 Base-Backbone interact. energy: -1.239 local terms energy: -299.071227 where: bonds (distance) C4'-P energy: -52.755 bonds (distance) P-C4' energy: -60.726 flat angles C4'-P-C4' energy: -56.560 flat angles P-C4'-P energy: -47.428 tors. eta vs tors. theta energy: -81.602 Dist. restrs. and SS energy: -144.000 (S_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: -1007.670552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.670552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.670552 (E_RNA) where: Base-Base interactions energy: -586.874 where: short stacking energy: -262.762 Base-Backbone interact. energy: -0.872 local terms energy: -275.924478 where: bonds (distance) C4'-P energy: -56.401 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -64.064 flat angles P-C4'-P energy: -37.329 tors. eta vs tors. theta energy: -73.085 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -976.090187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.090187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.090187 (E_RNA) where: Base-Base interactions energy: -568.765 where: short stacking energy: -254.563 Base-Backbone interact. energy: 0.117 local terms energy: -263.442420 where: bonds (distance) C4'-P energy: -50.515 bonds (distance) P-C4' energy: -55.255 flat angles C4'-P-C4' energy: -57.102 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -64.291 Dist. restrs. and SS energy: -144.000 (S_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: 46 Temperature: 1.050000 Total energy: -869.693866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.693866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.093866 (E_RNA) where: Base-Base interactions energy: -492.036 where: short stacking energy: -225.020 Base-Backbone interact. energy: -1.354 local terms energy: -237.703926 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -59.805 flat angles P-C4'-P energy: -39.265 tors. eta vs tors. theta energy: -58.978 Dist. restrs. and SS energy: -138.600 (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: 46 Temperature: 1.100000 Total energy: -932.192050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.192050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.192050 (E_RNA) where: Base-Base interactions energy: -510.728 where: short stacking energy: -219.733 Base-Backbone interact. energy: 0.943 local terms energy: -278.407772 where: bonds (distance) C4'-P energy: -52.459 bonds (distance) P-C4' energy: -59.914 flat angles C4'-P-C4' energy: -58.317 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -69.511 Dist. restrs. and SS energy: -144.000 (S_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: 46 Temperature: 1.150000 Total energy: -861.943587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.943587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.943587 (E_RNA) where: Base-Base interactions energy: -461.497 where: short stacking energy: -204.553 Base-Backbone interact. energy: 0.714 local terms energy: -257.160599 where: bonds (distance) C4'-P energy: -48.779 bonds (distance) P-C4' energy: -52.446 flat angles C4'-P-C4' energy: -58.044 flat angles P-C4'-P energy: -43.101 tors. eta vs tors. theta energy: -54.790 Dist. restrs. and SS energy: -144.000 (S_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: 46 Temperature: 1.200000 Total energy: -829.995042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.995042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.995042 (E_RNA) where: Base-Base interactions energy: -487.640 where: short stacking energy: -203.352 Base-Backbone interact. energy: 0.725 local terms energy: -226.079271 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -39.547 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -803.998955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.998955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.798955 (E_RNA) where: Base-Base interactions energy: -437.139 where: short stacking energy: -193.429 Base-Backbone interact. energy: -0.937 local terms energy: -223.722750 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -54.852 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -759.950820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.950820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.150820 (E_RNA) where: Base-Base interactions energy: -423.247 where: short stacking energy: -168.527 Base-Backbone interact. energy: -0.120 local terms energy: -217.783713 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -761.632307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.632307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.032307 (E_RNA) where: Base-Base interactions energy: -402.785 where: short stacking energy: -168.764 Base-Backbone interact. energy: 1.413 local terms energy: -221.659473 where: bonds (distance) C4'-P energy: -44.990 bonds (distance) P-C4' energy: -57.303 flat angles C4'-P-C4' energy: -50.068 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -45.782 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1048.800800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.800800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.800800 (E_RNA) where: Base-Base interactions energy: -600.703 where: short stacking energy: -293.139 Base-Backbone interact. energy: 0.657 local terms energy: -304.753881 where: bonds (distance) C4'-P energy: -53.351 bonds (distance) P-C4' energy: -59.094 flat angles C4'-P-C4' energy: -65.053 flat angles P-C4'-P energy: -40.629 tors. eta vs tors. theta energy: -86.628 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -977.750706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.750706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.550706 (E_RNA) where: Base-Base interactions energy: -547.351 where: short stacking energy: -243.819 Base-Backbone interact. energy: -0.068 local terms energy: -288.132521 where: bonds (distance) C4'-P energy: -62.598 bonds (distance) P-C4' energy: -55.028 flat angles C4'-P-C4' energy: -64.444 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -70.404 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -992.152839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.152839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.152839 (E_RNA) where: Base-Base interactions energy: -552.658 where: short stacking energy: -253.075 Base-Backbone interact. energy: 0.128 local terms energy: -295.622821 where: bonds (distance) C4'-P energy: -65.063 bonds (distance) P-C4' energy: -54.009 flat angles C4'-P-C4' energy: -56.430 flat angles P-C4'-P energy: -45.647 tors. eta vs tors. theta energy: -74.473 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -942.754792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.754792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.754792 (E_RNA) where: Base-Base interactions energy: -531.283 where: short stacking energy: -245.500 Base-Backbone interact. energy: -0.507 local terms energy: -266.964864 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -58.931 flat angles C4'-P-C4' energy: -62.901 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -64.440 Dist. restrs. and SS energy: -144.000 (S_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: 47 Temperature: 1.100000 Total energy: -868.325882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.325882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.125882 (E_RNA) where: Base-Base interactions energy: -495.973 where: short stacking energy: -213.027 Base-Backbone interact. energy: 0.506 local terms energy: -230.658947 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -56.061 Dist. restrs. and SS energy: -142.200 (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: 47 Temperature: 1.150000 Total energy: -837.578310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.578310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.778310 (E_RNA) where: Base-Base interactions energy: -462.119 where: short stacking energy: -194.000 Base-Backbone interact. energy: -0.527 local terms energy: -256.132291 where: bonds (distance) C4'-P energy: -55.962 bonds (distance) P-C4' energy: -55.530 flat angles C4'-P-C4' energy: -60.110 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -842.310414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.310414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.110414 (E_RNA) where: Base-Base interactions energy: -463.644 where: short stacking energy: -205.089 Base-Backbone interact. energy: 0.112 local terms energy: -236.577945 where: bonds (distance) C4'-P energy: -51.179 bonds (distance) P-C4' energy: -53.965 flat angles C4'-P-C4' energy: -51.311 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: -142.200 (S_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: 47 Temperature: 1.250000 Total energy: -806.295106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.295106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.695106 (E_RNA) where: Base-Base interactions energy: -450.491 where: short stacking energy: -207.505 Base-Backbone interact. energy: 1.032 local terms energy: -236.235971 where: bonds (distance) C4'-P energy: -48.743 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -60.205 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -776.974041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.974041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.574041 (E_RNA) where: Base-Base interactions energy: -404.560 where: short stacking energy: -159.148 Base-Backbone interact. energy: 0.068 local terms energy: -232.081932 where: bonds (distance) C4'-P energy: -53.311 bonds (distance) P-C4' energy: -49.618 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -43.987 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -745.012130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.012130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.612130 (E_RNA) where: Base-Base interactions energy: -405.847 where: short stacking energy: -166.113 Base-Backbone interact. energy: 0.101 local terms energy: -198.866443 where: bonds (distance) C4'-P energy: -41.884 bonds (distance) P-C4' energy: -52.590 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1067.356263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.356263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.356263 (E_RNA) where: Base-Base interactions energy: -611.188 where: short stacking energy: -280.359 Base-Backbone interact. energy: -0.314 local terms energy: -311.854995 where: bonds (distance) C4'-P energy: -56.055 bonds (distance) P-C4' energy: -59.656 flat angles C4'-P-C4' energy: -71.964 flat angles P-C4'-P energy: -44.117 tors. eta vs tors. theta energy: -80.063 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -985.652046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.652046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.252046 (E_RNA) where: Base-Base interactions energy: -546.169 where: short stacking energy: -262.999 Base-Backbone interact. energy: -0.941 local terms energy: -298.142379 where: bonds (distance) C4'-P energy: -56.835 bonds (distance) P-C4' energy: -54.891 flat angles C4'-P-C4' energy: -63.140 flat angles P-C4'-P energy: -42.312 tors. eta vs tors. theta energy: -80.964 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -945.889117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.889117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.489117 (E_RNA) where: Base-Base interactions energy: -529.156 where: short stacking energy: -247.631 Base-Backbone interact. energy: -0.375 local terms energy: -275.958171 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -58.871 flat angles C4'-P-C4' energy: -61.792 flat angles P-C4'-P energy: -49.636 tors. eta vs tors. theta energy: -61.142 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -981.420421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.420421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.420421 (E_RNA) where: Base-Base interactions energy: -567.269 where: short stacking energy: -252.846 Base-Backbone interact. energy: -0.452 local terms energy: -269.699845 where: bonds (distance) C4'-P energy: -48.372 bonds (distance) P-C4' energy: -54.131 flat angles C4'-P-C4' energy: -63.546 flat angles P-C4'-P energy: -38.435 tors. eta vs tors. theta energy: -65.216 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -890.237398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.237398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.837398 (E_RNA) where: Base-Base interactions energy: -519.614 where: short stacking energy: -221.816 Base-Backbone interact. energy: -1.192 local terms energy: -247.031360 where: bonds (distance) C4'-P energy: -55.508 bonds (distance) P-C4' energy: -59.953 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -52.139 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -838.654995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.654995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.654995 (E_RNA) where: Base-Base interactions energy: -445.289 where: short stacking energy: -187.932 Base-Backbone interact. energy: 1.520 local terms energy: -250.885966 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -56.811 flat angles C4'-P-C4' energy: -52.141 flat angles P-C4'-P energy: -39.690 tors. eta vs tors. theta energy: -54.779 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -811.705098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.705098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.305098 (E_RNA) where: Base-Base interactions energy: -440.566 where: short stacking energy: -179.396 Base-Backbone interact. energy: -0.729 local terms energy: -248.009337 where: bonds (distance) C4'-P energy: -51.409 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -64.034 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -54.833 Dist. restrs. and SS energy: -122.400 (S_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: 48 Temperature: 1.250000 Total energy: -816.178067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.178067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.578067 (E_RNA) where: Base-Base interactions energy: -431.636 where: short stacking energy: -194.332 Base-Backbone interact. energy: 0.261 local terms energy: -246.202995 where: bonds (distance) C4'-P energy: -60.088 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -54.895 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -804.075274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.075274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.075274 (E_RNA) where: Base-Base interactions energy: -442.355 where: short stacking energy: -199.512 Base-Backbone interact. energy: -0.893 local terms energy: -225.827536 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -53.994 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -53.207 Dist. restrs. and SS energy: -135.000 (S_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: 48 Temperature: 1.350000 Total energy: -744.970048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.970048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.170048 (E_RNA) where: Base-Base interactions energy: -397.443 where: short stacking energy: -170.293 Base-Backbone interact. energy: -0.204 local terms energy: -219.522809 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -47.163 flat angles C4'-P-C4' energy: -60.628 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1059.103870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.103870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.903870 (E_RNA) where: Base-Base interactions energy: -598.869 where: short stacking energy: -268.455 Base-Backbone interact. energy: 0.731 local terms energy: -318.765681 where: bonds (distance) C4'-P energy: -53.034 bonds (distance) P-C4' energy: -63.575 flat angles C4'-P-C4' energy: -64.739 flat angles P-C4'-P energy: -50.067 tors. eta vs tors. theta energy: -87.351 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1002.689643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.689643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.289643 (E_RNA) where: Base-Base interactions energy: -574.421 where: short stacking energy: -262.778 Base-Backbone interact. energy: 0.092 local terms energy: -287.960634 where: bonds (distance) C4'-P energy: -48.342 bonds (distance) P-C4' energy: -57.638 flat angles C4'-P-C4' energy: -68.401 flat angles P-C4'-P energy: -38.963 tors. eta vs tors. theta energy: -74.617 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -976.546376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.546376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.546376 (E_RNA) where: Base-Base interactions energy: -568.568 where: short stacking energy: -232.961 Base-Backbone interact. energy: -1.173 local terms energy: -262.805828 where: bonds (distance) C4'-P energy: -55.843 bonds (distance) P-C4' energy: -51.839 flat angles C4'-P-C4' energy: -56.035 flat angles P-C4'-P energy: -38.815 tors. eta vs tors. theta energy: -60.274 Dist. restrs. and SS energy: -144.000 (S_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: 49 Temperature: 1.050000 Total energy: -962.471509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.471509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.471509 (E_RNA) where: Base-Base interactions energy: -542.419 where: short stacking energy: -255.747 Base-Backbone interact. energy: 1.269 local terms energy: -277.321545 where: bonds (distance) C4'-P energy: -56.979 bonds (distance) P-C4' energy: -56.418 flat angles C4'-P-C4' energy: -59.147 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -66.476 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -889.872430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.872430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.072430 (E_RNA) where: Base-Base interactions energy: -492.966 where: short stacking energy: -219.355 Base-Backbone interact. energy: -0.292 local terms energy: -277.813873 where: bonds (distance) C4'-P energy: -46.342 bonds (distance) P-C4' energy: -60.658 flat angles C4'-P-C4' energy: -59.620 flat angles P-C4'-P energy: -42.271 tors. eta vs tors. theta energy: -68.922 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -864.266207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.266207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.266207 (E_RNA) where: Base-Base interactions energy: -453.793 where: short stacking energy: -216.390 Base-Backbone interact. energy: 0.004 local terms energy: -266.477246 where: bonds (distance) C4'-P energy: -51.355 bonds (distance) P-C4' energy: -55.383 flat angles C4'-P-C4' energy: -55.563 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -67.339 Dist. restrs. and SS energy: -144.000 (S_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: 49 Temperature: 1.200000 Total energy: -806.781207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.781207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.381207 (E_RNA) where: Base-Base interactions energy: -452.844 where: short stacking energy: -200.620 Base-Backbone interact. energy: -2.654 local terms energy: -228.883869 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -43.246 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: -122.400 (S_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: 49 Temperature: 1.250000 Total energy: -789.906260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.906260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.906260 (E_RNA) where: Base-Base interactions energy: -430.803 where: short stacking energy: -191.441 Base-Backbone interact. energy: -1.732 local terms energy: -222.370396 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -61.100 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -790.132187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.132187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.932187 (E_RNA) where: Base-Base interactions energy: -449.385 where: short stacking energy: -204.285 Base-Backbone interact. energy: 1.552 local terms energy: -200.099405 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -45.105 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -759.493785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.493785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.293785 (E_RNA) where: Base-Base interactions energy: -394.334 where: short stacking energy: -154.833 Base-Backbone interact. energy: 1.179 local terms energy: -224.138618 where: bonds (distance) C4'-P energy: -58.750 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -30.849 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1062.377034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.377034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.977034 (E_RNA) where: Base-Base interactions energy: -624.388 where: short stacking energy: -290.342 Base-Backbone interact. energy: -0.114 local terms energy: -297.475444 where: bonds (distance) C4'-P energy: -51.573 bonds (distance) P-C4' energy: -56.077 flat angles C4'-P-C4' energy: -63.085 flat angles P-C4'-P energy: -37.921 tors. eta vs tors. theta energy: -88.821 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1004.420525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.420525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.020525 (E_RNA) where: Base-Base interactions energy: -562.697 where: short stacking energy: -247.213 Base-Backbone interact. energy: -2.858 local terms energy: -298.464883 where: bonds (distance) C4'-P energy: -62.584 bonds (distance) P-C4' energy: -59.436 flat angles C4'-P-C4' energy: -57.966 flat angles P-C4'-P energy: -40.624 tors. eta vs tors. theta energy: -77.855 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -984.058962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.058962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.058962 (E_RNA) where: Base-Base interactions energy: -549.141 where: short stacking energy: -250.076 Base-Backbone interact. energy: -0.710 local terms energy: -290.207184 where: bonds (distance) C4'-P energy: -62.473 bonds (distance) P-C4' energy: -53.771 flat angles C4'-P-C4' energy: -62.573 flat angles P-C4'-P energy: -38.632 tors. eta vs tors. theta energy: -72.759 Dist. restrs. and SS energy: -144.000 (S_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: 50 Temperature: 1.050000 Total energy: -945.821796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.821796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.621796 (E_RNA) where: Base-Base interactions energy: -529.389 where: short stacking energy: -241.589 Base-Backbone interact. energy: -0.622 local terms energy: -273.611029 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -58.308 flat angles C4'-P-C4' energy: -66.295 flat angles P-C4'-P energy: -39.650 tors. eta vs tors. theta energy: -64.058 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -885.422152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.422152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.622152 (E_RNA) where: Base-Base interactions energy: -505.774 where: short stacking energy: -215.689 Base-Backbone interact. energy: 3.016 local terms energy: -263.864088 where: bonds (distance) C4'-P energy: -55.645 bonds (distance) P-C4' energy: -47.483 flat angles C4'-P-C4' energy: -59.515 flat angles P-C4'-P energy: -41.792 tors. eta vs tors. theta energy: -59.429 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -853.772181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.772181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.772181 (E_RNA) where: Base-Base interactions energy: -452.676 where: short stacking energy: -193.522 Base-Backbone interact. energy: -2.261 local terms energy: -254.834743 where: bonds (distance) C4'-P energy: -52.515 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -60.586 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -59.028 Dist. restrs. and SS energy: -144.000 (S_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: 50 Temperature: 1.200000 Total energy: -800.478957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.478957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.878957 (E_RNA) where: Base-Base interactions energy: -431.851 where: short stacking energy: -191.264 Base-Backbone interact. energy: -1.543 local terms energy: -246.484610 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -56.624 flat angles C4'-P-C4' energy: -60.157 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -797.315541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.315541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.715541 (E_RNA) where: Base-Base interactions energy: -441.438 where: short stacking energy: -185.115 Base-Backbone interact. energy: -0.463 local terms energy: -216.815051 where: bonds (distance) C4'-P energy: -49.480 bonds (distance) P-C4' energy: -53.416 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -806.823081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.823081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.823081 (E_RNA) where: Base-Base interactions energy: -432.058 where: short stacking energy: -197.407 Base-Backbone interact. energy: -0.704 local terms energy: -230.060862 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -51.663 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -60.580 Dist. restrs. and SS energy: -144.000 (S_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: 50 Temperature: 1.350000 Total energy: -753.238172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.238172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.238172 (E_RNA) where: Base-Base interactions energy: -417.712 where: short stacking energy: -166.792 Base-Backbone interact. energy: 4.588 local terms energy: -205.113970 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -49.686 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: -135.000 (S_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: 51 Temperature: 0.900000 Total energy: -1067.653672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.653672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.653672 (E_RNA) where: Base-Base interactions energy: -602.601 where: short stacking energy: -273.021 Base-Backbone interact. energy: -0.824 local terms energy: -320.228435 where: bonds (distance) C4'-P energy: -55.653 bonds (distance) P-C4' energy: -65.939 flat angles C4'-P-C4' energy: -67.299 flat angles P-C4'-P energy: -44.148 tors. eta vs tors. theta energy: -87.190 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1006.187777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.187777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.987777 (E_RNA) where: Base-Base interactions energy: -569.903 where: short stacking energy: -258.862 Base-Backbone interact. energy: -0.305 local terms energy: -293.779915 where: bonds (distance) C4'-P energy: -59.480 bonds (distance) P-C4' energy: -52.063 flat angles C4'-P-C4' energy: -64.089 flat angles P-C4'-P energy: -41.213 tors. eta vs tors. theta energy: -76.935 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -979.668065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.668065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.468065 (E_RNA) where: Base-Base interactions energy: -557.541 where: short stacking energy: -232.630 Base-Backbone interact. energy: -1.630 local terms energy: -278.297563 where: bonds (distance) C4'-P energy: -59.028 bonds (distance) P-C4' energy: -58.913 flat angles C4'-P-C4' energy: -55.654 flat angles P-C4'-P energy: -39.882 tors. eta vs tors. theta energy: -64.819 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -936.339646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.339646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.939646 (E_RNA) where: Base-Base interactions energy: -514.828 where: short stacking energy: -228.721 Base-Backbone interact. energy: -1.528 local terms energy: -279.583488 where: bonds (distance) C4'-P energy: -59.163 bonds (distance) P-C4' energy: -58.274 flat angles C4'-P-C4' energy: -65.626 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -67.821 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -868.846925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.846925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.446925 (E_RNA) where: Base-Base interactions energy: -487.946 where: short stacking energy: -205.140 Base-Backbone interact. energy: -0.917 local terms energy: -257.583824 where: bonds (distance) C4'-P energy: -58.469 bonds (distance) P-C4' energy: -60.574 flat angles C4'-P-C4' energy: -54.817 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -884.734132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.734132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.934132 (E_RNA) where: Base-Base interactions energy: -491.758 where: short stacking energy: -216.524 Base-Backbone interact. energy: -1.175 local terms energy: -255.000439 where: bonds (distance) C4'-P energy: -49.248 bonds (distance) P-C4' energy: -51.014 flat angles C4'-P-C4' energy: -55.797 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -65.899 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -798.324710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.324710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.924710 (E_RNA) where: Base-Base interactions energy: -456.027 where: short stacking energy: -199.426 Base-Backbone interact. energy: -0.252 local terms energy: -219.644963 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -58.492 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -57.227 Dist. restrs. and SS energy: -122.400 (S_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: 51 Temperature: 1.250000 Total energy: -807.381070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.381070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.781070 (E_RNA) where: Base-Base interactions energy: -426.789 where: short stacking energy: -184.925 Base-Backbone interact. energy: 0.680 local terms energy: -242.671514 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -50.730 flat angles C4'-P-C4' energy: -59.495 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -800.662276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.662276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.062276 (E_RNA) where: Base-Base interactions energy: -427.244 where: short stacking energy: -181.204 Base-Backbone interact. energy: -1.274 local terms energy: -233.544062 where: bonds (distance) C4'-P energy: -49.878 bonds (distance) P-C4' energy: -60.193 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -748.078409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.078409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.878409 (E_RNA) where: Base-Base interactions energy: -420.833 where: short stacking energy: -177.311 Base-Backbone interact. energy: 9.224 local terms energy: -203.269595 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1076.756430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.756430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.756430 (E_RNA) where: Base-Base interactions energy: -621.432 where: short stacking energy: -278.275 Base-Backbone interact. energy: -1.356 local terms energy: -309.968158 where: bonds (distance) C4'-P energy: -58.751 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -67.535 flat angles P-C4'-P energy: -50.950 tors. eta vs tors. theta energy: -83.495 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1005.582386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.582386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.582386 (E_RNA) where: Base-Base interactions energy: -579.340 where: short stacking energy: -261.394 Base-Backbone interact. energy: 0.650 local terms energy: -282.893129 where: bonds (distance) C4'-P energy: -48.111 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -68.560 flat angles P-C4'-P energy: -43.584 tors. eta vs tors. theta energy: -72.656 Dist. restrs. and SS energy: -144.000 (S_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: 52 Temperature: 1.000000 Total energy: -963.700548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.700548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.700548 (E_RNA) where: Base-Base interactions energy: -543.881 where: short stacking energy: -244.461 Base-Backbone interact. energy: -1.312 local terms energy: -274.507497 where: bonds (distance) C4'-P energy: -55.160 bonds (distance) P-C4' energy: -55.944 flat angles C4'-P-C4' energy: -60.126 flat angles P-C4'-P energy: -35.324 tors. eta vs tors. theta energy: -67.955 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -953.014227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.014227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.814227 (E_RNA) where: Base-Base interactions energy: -535.736 where: short stacking energy: -230.340 Base-Backbone interact. energy: 2.009 local terms energy: -277.087193 where: bonds (distance) C4'-P energy: -53.423 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -59.615 flat angles P-C4'-P energy: -46.210 tors. eta vs tors. theta energy: -70.552 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -870.774237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.774237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.374237 (E_RNA) where: Base-Base interactions energy: -486.496 where: short stacking energy: -212.681 Base-Backbone interact. energy: -1.514 local terms energy: -260.364718 where: bonds (distance) C4'-P energy: -56.393 bonds (distance) P-C4' energy: -52.031 flat angles C4'-P-C4' energy: -53.700 flat angles P-C4'-P energy: -44.676 tors. eta vs tors. theta energy: -53.564 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -896.682459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.682459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.482459 (E_RNA) where: Base-Base interactions energy: -495.834 where: short stacking energy: -214.443 Base-Backbone interact. energy: -0.262 local terms energy: -258.387055 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -50.620 flat angles C4'-P-C4' energy: -62.545 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -68.284 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -791.713453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.713453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.913453 (E_RNA) where: Base-Base interactions energy: -432.557 where: short stacking energy: -183.474 Base-Backbone interact. energy: -0.854 local terms energy: -221.502588 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -57.255 flat angles C4'-P-C4' energy: -52.674 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -787.760527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.760527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.960527 (E_RNA) where: Base-Base interactions energy: -460.445 where: short stacking energy: -195.596 Base-Backbone interact. energy: -0.281 local terms energy: -217.235024 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -51.313 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: -109.800 (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: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -761.553853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.553853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.553853 (E_RNA) where: Base-Base interactions energy: -415.438 where: short stacking energy: -187.368 Base-Backbone interact. energy: -1.209 local terms energy: -209.907181 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -54.810 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -55.169 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -801.345905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.345905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.145905 (E_RNA) where: Base-Base interactions energy: -429.744 where: short stacking energy: -188.201 Base-Backbone interact. energy: 4.756 local terms energy: -243.157823 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -50.634 flat angles C4'-P-C4' energy: -57.242 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -57.592 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1054.608586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.608586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.608586 (E_RNA) where: Base-Base interactions energy: -602.377 where: short stacking energy: -276.469 Base-Backbone interact. energy: 1.124 local terms energy: -309.355387 where: bonds (distance) C4'-P energy: -55.927 bonds (distance) P-C4' energy: -60.604 flat angles C4'-P-C4' energy: -63.310 flat angles P-C4'-P energy: -42.586 tors. eta vs tors. theta energy: -86.929 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1013.595380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.595380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.595380 (E_RNA) where: Base-Base interactions energy: -565.241 where: short stacking energy: -266.703 Base-Backbone interact. energy: -0.667 local terms energy: -303.687015 where: bonds (distance) C4'-P energy: -63.095 bonds (distance) P-C4' energy: -51.942 flat angles C4'-P-C4' energy: -62.955 flat angles P-C4'-P energy: -42.233 tors. eta vs tors. theta energy: -83.462 Dist. restrs. and SS energy: -144.000 (S_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: 53 Temperature: 1.000000 Total energy: -981.119700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.119700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.119700 (E_RNA) where: Base-Base interactions energy: -559.402 where: short stacking energy: -243.162 Base-Backbone interact. energy: -0.191 local terms energy: -277.526778 where: bonds (distance) C4'-P energy: -60.316 bonds (distance) P-C4' energy: -53.587 flat angles C4'-P-C4' energy: -63.708 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -63.964 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -932.951562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.951562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.951562 (E_RNA) where: Base-Base interactions energy: -533.914 where: short stacking energy: -222.297 Base-Backbone interact. energy: -0.293 local terms energy: -254.744132 where: bonds (distance) C4'-P energy: -48.399 bonds (distance) P-C4' energy: -55.258 flat angles C4'-P-C4' energy: -52.884 flat angles P-C4'-P energy: -37.830 tors. eta vs tors. theta energy: -60.373 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -871.826541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.826541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.426541 (E_RNA) where: Base-Base interactions energy: -501.389 where: short stacking energy: -230.004 Base-Backbone interact. energy: -1.585 local terms energy: -246.452861 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -50.463 flat angles C4'-P-C4' energy: -56.969 flat angles P-C4'-P energy: -36.479 tors. eta vs tors. theta energy: -56.079 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -910.859890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.859890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.259890 (E_RNA) where: Base-Base interactions energy: -517.558 where: short stacking energy: -221.569 Base-Backbone interact. energy: -0.452 local terms energy: -254.249686 where: bonds (distance) C4'-P energy: -50.989 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -54.913 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -69.435 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -770.134711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.134711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.934711 (E_RNA) where: Base-Base interactions energy: -407.044 where: short stacking energy: -166.677 Base-Backbone interact. energy: -1.371 local terms energy: -219.519703 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -44.149 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: -142.200 (S_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: 53 Temperature: 1.250000 Total energy: -774.978908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.978908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.578908 (E_RNA) where: Base-Base interactions energy: -403.278 where: short stacking energy: -162.213 Base-Backbone interact. energy: -0.181 local terms energy: -231.120164 where: bonds (distance) C4'-P energy: -53.649 bonds (distance) P-C4' energy: -55.096 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -749.986745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.986745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.586745 (E_RNA) where: Base-Base interactions energy: -422.101 where: short stacking energy: -184.056 Base-Backbone interact. energy: -0.455 local terms energy: -205.031268 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -51.251 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -44.080 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -752.502770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.502770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.102770 (E_RNA) where: Base-Base interactions energy: -398.955 where: short stacking energy: -151.408 Base-Backbone interact. energy: -0.894 local terms energy: -212.253696 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -36.244 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1068.443703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.443703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.443703 (E_RNA) where: Base-Base interactions energy: -614.988 where: short stacking energy: -288.366 Base-Backbone interact. energy: -0.382 local terms energy: -309.073390 where: bonds (distance) C4'-P energy: -54.234 bonds (distance) P-C4' energy: -56.313 flat angles C4'-P-C4' energy: -64.785 flat angles P-C4'-P energy: -47.036 tors. eta vs tors. theta energy: -86.706 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -996.403745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.403745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.403745 (E_RNA) where: Base-Base interactions energy: -551.581 where: short stacking energy: -255.111 Base-Backbone interact. energy: -1.961 local terms energy: -298.861672 where: bonds (distance) C4'-P energy: -57.997 bonds (distance) P-C4' energy: -52.646 flat angles C4'-P-C4' energy: -57.757 flat angles P-C4'-P energy: -49.189 tors. eta vs tors. theta energy: -81.273 Dist. restrs. and SS energy: -144.000 (S_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: -958.181454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.181454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.981454 (E_RNA) where: Base-Base interactions energy: -549.138 where: short stacking energy: -231.421 Base-Backbone interact. energy: -0.989 local terms energy: -265.854074 where: bonds (distance) C4'-P energy: -51.284 bonds (distance) P-C4' energy: -55.075 flat angles C4'-P-C4' energy: -52.754 flat angles P-C4'-P energy: -39.203 tors. eta vs tors. theta energy: -67.539 Dist. restrs. and SS energy: -142.200 (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: 54 Temperature: 1.050000 Total energy: -931.908192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.908192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.708192 (E_RNA) where: Base-Base interactions energy: -524.850 where: short stacking energy: -237.509 Base-Backbone interact. energy: -0.963 local terms energy: -263.895813 where: bonds (distance) C4'-P energy: -56.132 bonds (distance) P-C4' energy: -49.853 flat angles C4'-P-C4' energy: -53.130 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -66.642 Dist. restrs. and SS energy: -142.200 (S_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: 54 Temperature: 1.100000 Total energy: -909.237022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.237022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.037022 (E_RNA) where: Base-Base interactions energy: -506.137 where: short stacking energy: -232.741 Base-Backbone interact. energy: 0.765 local terms energy: -261.665196 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -63.167 flat angles C4'-P-C4' energy: -59.941 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -62.524 Dist. restrs. and SS energy: -142.200 (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: 54 Temperature: 1.150000 Total energy: -848.691597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.691597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.091597 (E_RNA) where: Base-Base interactions energy: -480.680 where: short stacking energy: -201.020 Base-Backbone interact. energy: -1.744 local terms energy: -245.667574 where: bonds (distance) C4'-P energy: -54.302 bonds (distance) P-C4' energy: -52.931 flat angles C4'-P-C4' energy: -55.185 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -59.483 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -815.496284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.496284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.296284 (E_RNA) where: Base-Base interactions energy: -441.708 where: short stacking energy: -176.872 Base-Backbone interact. energy: -0.035 local terms energy: -231.552450 where: bonds (distance) C4'-P energy: -51.986 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -52.770 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -812.276095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.276095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.476095 (E_RNA) where: Base-Base interactions energy: -456.075 where: short stacking energy: -201.465 Base-Backbone interact. energy: 1.219 local terms energy: -220.619481 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -56.183 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -52.545 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -778.234984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.234984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.234984 (E_RNA) where: Base-Base interactions energy: -405.706 where: short stacking energy: -168.065 Base-Backbone interact. energy: 0.874 local terms energy: -229.403185 where: bonds (distance) C4'-P energy: -47.659 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -57.726 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -729.457341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.457341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.857341 (E_RNA) where: Base-Base interactions energy: -397.123 where: short stacking energy: -166.663 Base-Backbone interact. energy: -1.058 local terms energy: -210.676070 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -56.850 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -43.234 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1090.116548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.116548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.716548 (E_RNA) where: Base-Base interactions energy: -635.113 where: short stacking energy: -282.422 Base-Backbone interact. energy: -1.363 local terms energy: -313.241114 where: bonds (distance) C4'-P energy: -62.062 bonds (distance) P-C4' energy: -56.907 flat angles C4'-P-C4' energy: -63.735 flat angles P-C4'-P energy: -44.831 tors. eta vs tors. theta energy: -85.706 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1010.859419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.859419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.859419 (E_RNA) where: Base-Base interactions energy: -564.763 where: short stacking energy: -258.615 Base-Backbone interact. energy: -0.604 local terms energy: -301.492446 where: bonds (distance) C4'-P energy: -56.094 bonds (distance) P-C4' energy: -55.229 flat angles C4'-P-C4' energy: -66.925 flat angles P-C4'-P energy: -42.716 tors. eta vs tors. theta energy: -80.529 Dist. restrs. and SS energy: -144.000 (S_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: -977.990694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.990694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.790694 (E_RNA) where: Base-Base interactions energy: -573.832 where: short stacking energy: -248.836 Base-Backbone interact. energy: -0.779 local terms energy: -261.179909 where: bonds (distance) C4'-P energy: -51.147 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -51.979 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -74.776 Dist. restrs. and SS energy: -142.200 (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: 55 Temperature: 1.050000 Total energy: -905.207487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.207487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.807487 (E_RNA) where: Base-Base interactions energy: -513.694 where: short stacking energy: -225.308 Base-Backbone interact. energy: 0.836 local terms energy: -251.949596 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -57.960 flat angles C4'-P-C4' energy: -43.647 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -62.362 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -889.344333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.344333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.944333 (E_RNA) where: Base-Base interactions energy: -501.223 where: short stacking energy: -207.935 Base-Backbone interact. energy: -0.405 local terms energy: -247.316958 where: bonds (distance) C4'-P energy: -53.357 bonds (distance) P-C4' energy: -50.790 flat angles C4'-P-C4' energy: -51.498 flat angles P-C4'-P energy: -38.920 tors. eta vs tors. theta energy: -52.753 Dist. restrs. and SS energy: -140.400 (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: 55 Temperature: 1.150000 Total energy: -825.267802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.267802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.867802 (E_RNA) where: Base-Base interactions energy: -459.237 where: short stacking energy: -188.291 Base-Backbone interact. energy: 1.929 local terms energy: -227.559947 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -41.194 tors. eta vs tors. theta energy: -46.065 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -842.644502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.644502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.844502 (E_RNA) where: Base-Base interactions energy: -466.155 where: short stacking energy: -203.723 Base-Backbone interact. energy: -0.691 local terms energy: -256.998506 where: bonds (distance) C4'-P energy: -51.888 bonds (distance) P-C4' energy: -58.010 flat angles C4'-P-C4' energy: -63.433 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -804.945936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.945936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.345936 (E_RNA) where: Base-Base interactions energy: -448.818 where: short stacking energy: -184.408 Base-Backbone interact. energy: 1.005 local terms energy: -218.532846 where: bonds (distance) C4'-P energy: -52.436 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -55.894 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -797.016331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.016331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.616331 (E_RNA) where: Base-Base interactions energy: -453.451 where: short stacking energy: -185.983 Base-Backbone interact. energy: -0.991 local terms energy: -202.174493 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -42.294 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -721.527135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.527135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.527135 (E_RNA) where: Base-Base interactions energy: -392.429 where: short stacking energy: -157.729 Base-Backbone interact. energy: -0.555 local terms energy: -211.542373 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -52.801 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -36.916 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: -117.000 (S_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: 56 Temperature: 0.900000 Total energy: -1081.743581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.743581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.543581 (E_RNA) where: Base-Base interactions energy: -635.005 where: short stacking energy: -301.977 Base-Backbone interact. energy: -0.350 local terms energy: -304.187928 where: bonds (distance) C4'-P energy: -52.614 bonds (distance) P-C4' energy: -60.731 flat angles C4'-P-C4' energy: -62.918 flat angles P-C4'-P energy: -41.049 tors. eta vs tors. theta energy: -86.876 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -998.638224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.638224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.038224 (E_RNA) where: Base-Base interactions energy: -552.926 where: short stacking energy: -267.950 Base-Backbone interact. energy: -1.697 local terms energy: -305.415271 where: bonds (distance) C4'-P energy: -58.651 bonds (distance) P-C4' energy: -59.077 flat angles C4'-P-C4' energy: -65.071 flat angles P-C4'-P energy: -43.674 tors. eta vs tors. theta energy: -78.943 Dist. restrs. and SS energy: -138.600 (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: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1003.731400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.731400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.331400 (E_RNA) where: Base-Base interactions energy: -572.842 where: short stacking energy: -253.999 Base-Backbone interact. energy: -1.324 local terms energy: -289.164808 where: bonds (distance) C4'-P energy: -57.630 bonds (distance) P-C4' energy: -50.501 flat angles C4'-P-C4' energy: -61.490 flat angles P-C4'-P energy: -41.657 tors. eta vs tors. theta energy: -77.886 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -930.165585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.165585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.765585 (E_RNA) where: Base-Base interactions energy: -538.608 where: short stacking energy: -238.209 Base-Backbone interact. energy: -1.244 local terms energy: -249.913181 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -55.823 flat angles C4'-P-C4' energy: -56.422 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -57.995 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -903.771229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.771229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.371229 (E_RNA) where: Base-Base interactions energy: -509.490 where: short stacking energy: -224.108 Base-Backbone interact. energy: 0.033 local terms energy: -253.914911 where: bonds (distance) C4'-P energy: -50.487 bonds (distance) P-C4' energy: -55.204 flat angles C4'-P-C4' energy: -54.518 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -61.612 Dist. restrs. and SS energy: -140.400 (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: 56 Temperature: 1.150000 Total energy: -867.043360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.043360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.443360 (E_RNA) where: Base-Base interactions energy: -482.327 where: short stacking energy: -203.755 Base-Backbone interact. energy: -1.979 local terms energy: -244.137820 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -50.347 flat angles C4'-P-C4' energy: -56.231 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -57.569 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -821.166095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.166095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.766095 (E_RNA) where: Base-Base interactions energy: -468.235 where: short stacking energy: -215.485 Base-Backbone interact. energy: -0.490 local terms energy: -230.040978 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -51.113 flat angles C4'-P-C4' energy: -45.706 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -58.467 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -786.004912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.004912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.404912 (E_RNA) where: Base-Base interactions energy: -415.274 where: short stacking energy: -174.071 Base-Backbone interact. energy: -2.754 local terms energy: -229.376909 where: bonds (distance) C4'-P energy: -54.702 bonds (distance) P-C4' energy: -55.735 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -802.331212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.331212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.731212 (E_RNA) where: Base-Base interactions energy: -444.123 where: short stacking energy: -189.844 Base-Backbone interact. energy: -0.731 local terms energy: -218.877541 where: bonds (distance) C4'-P energy: -52.388 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -43.383 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -728.608008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.608008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.608008 (E_RNA) where: Base-Base interactions energy: -423.477 where: short stacking energy: -180.637 Base-Backbone interact. energy: 1.983 local terms energy: -190.114140 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: -117.000 (S_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: 57 Temperature: 0.900000 Total energy: -1074.725878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.725878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.725878 (E_RNA) where: Base-Base interactions energy: -624.563 where: short stacking energy: -275.446 Base-Backbone interact. energy: -0.239 local terms energy: -305.924067 where: bonds (distance) C4'-P energy: -60.222 bonds (distance) P-C4' energy: -54.015 flat angles C4'-P-C4' energy: -63.103 flat angles P-C4'-P energy: -46.995 tors. eta vs tors. theta energy: -81.589 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1003.830551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.830551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.630551 (E_RNA) where: Base-Base interactions energy: -565.194 where: short stacking energy: -268.253 Base-Backbone interact. energy: -0.233 local terms energy: -296.203469 where: bonds (distance) C4'-P energy: -52.714 bonds (distance) P-C4' energy: -60.811 flat angles C4'-P-C4' energy: -52.496 flat angles P-C4'-P energy: -50.875 tors. eta vs tors. theta energy: -79.307 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1007.359269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.359269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.359269 (E_RNA) where: Base-Base interactions energy: -574.717 where: short stacking energy: -262.608 Base-Backbone interact. energy: 0.323 local terms energy: -288.965641 where: bonds (distance) C4'-P energy: -52.959 bonds (distance) P-C4' energy: -57.121 flat angles C4'-P-C4' energy: -61.993 flat angles P-C4'-P energy: -43.424 tors. eta vs tors. theta energy: -73.468 Dist. restrs. and SS energy: -144.000 (S_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: 57 Temperature: 1.050000 Total energy: -922.845530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.845530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.445530 (E_RNA) where: Base-Base interactions energy: -518.940 where: short stacking energy: -225.746 Base-Backbone interact. energy: -1.465 local terms energy: -262.040302 where: bonds (distance) C4'-P energy: -50.634 bonds (distance) P-C4' energy: -60.581 flat angles C4'-P-C4' energy: -54.659 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -63.483 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -908.679760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.679760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.279760 (E_RNA) where: Base-Base interactions energy: -505.405 where: short stacking energy: -223.263 Base-Backbone interact. energy: -0.827 local terms energy: -262.047368 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -57.599 flat angles P-C4'-P energy: -43.840 tors. eta vs tors. theta energy: -66.571 Dist. restrs. and SS energy: -140.400 (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: 57 Temperature: 1.150000 Total energy: -875.335868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.335868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.735868 (E_RNA) where: Base-Base interactions energy: -481.168 where: short stacking energy: -217.981 Base-Backbone interact. energy: -0.913 local terms energy: -254.654717 where: bonds (distance) C4'-P energy: -49.196 bonds (distance) P-C4' energy: -58.048 flat angles C4'-P-C4' energy: -56.019 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -57.631 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -804.213912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.213912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.613912 (E_RNA) where: Base-Base interactions energy: -455.406 where: short stacking energy: -187.531 Base-Backbone interact. energy: -0.144 local terms energy: -228.064244 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -57.975 flat angles C4'-P-C4' energy: -59.201 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -816.898422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.898422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.698422 (E_RNA) where: Base-Base interactions energy: -446.559 where: short stacking energy: -189.528 Base-Backbone interact. energy: -0.712 local terms energy: -227.427806 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -62.152 flat angles P-C4'-P energy: -37.979 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -777.375540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.375540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.175540 (E_RNA) where: Base-Base interactions energy: -418.110 where: short stacking energy: -172.636 Base-Backbone interact. energy: 1.795 local terms energy: -218.861177 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -36.265 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -725.603572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.603572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.803572 (E_RNA) where: Base-Base interactions energy: -382.176 where: short stacking energy: -166.011 Base-Backbone interact. energy: -0.591 local terms energy: -224.036799 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -51.748 flat angles C4'-P-C4' energy: -51.894 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: -118.800 (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: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1070.481211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.481211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.481211 (E_RNA) where: Base-Base interactions energy: -619.811 where: short stacking energy: -291.488 Base-Backbone interact. energy: -0.788 local terms energy: -305.882343 where: bonds (distance) C4'-P energy: -55.908 bonds (distance) P-C4' energy: -53.028 flat angles C4'-P-C4' energy: -66.276 flat angles P-C4'-P energy: -46.807 tors. eta vs tors. theta energy: -83.863 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -998.873459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.873459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.673459 (E_RNA) where: Base-Base interactions energy: -543.979 where: short stacking energy: -249.846 Base-Backbone interact. energy: -1.163 local terms energy: -311.531058 where: bonds (distance) C4'-P energy: -58.597 bonds (distance) P-C4' energy: -66.336 flat angles C4'-P-C4' energy: -62.421 flat angles P-C4'-P energy: -44.301 tors. eta vs tors. theta energy: -79.877 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -997.555673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.555673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.555673 (E_RNA) where: Base-Base interactions energy: -565.911 where: short stacking energy: -263.151 Base-Backbone interact. energy: -0.640 local terms energy: -287.004730 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -59.366 flat angles C4'-P-C4' energy: -62.627 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -81.571 Dist. restrs. and SS energy: -144.000 (S_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: 58 Temperature: 1.050000 Total energy: -931.428982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.428982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.228982 (E_RNA) where: Base-Base interactions energy: -534.311 where: short stacking energy: -242.051 Base-Backbone interact. energy: -0.249 local terms energy: -254.669041 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -57.288 flat angles C4'-P-C4' energy: -56.416 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -64.062 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -908.223598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.223598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.823598 (E_RNA) where: Base-Base interactions energy: -501.702 where: short stacking energy: -227.964 Base-Backbone interact. energy: 0.212 local terms energy: -266.333551 where: bonds (distance) C4'-P energy: -48.799 bonds (distance) P-C4' energy: -60.213 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -37.558 tors. eta vs tors. theta energy: -65.722 Dist. restrs. and SS energy: -140.400 (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: 58 Temperature: 1.150000 Total energy: -857.440617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.440617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.440617 (E_RNA) where: Base-Base interactions energy: -479.932 where: short stacking energy: -210.763 Base-Backbone interact. energy: -0.762 local terms energy: -232.747441 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -47.811 flat angles C4'-P-C4' energy: -50.717 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -52.393 Dist. restrs. and SS energy: -144.000 (S_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: 58 Temperature: 1.200000 Total energy: -776.110640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.110640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.310640 (E_RNA) where: Base-Base interactions energy: -438.852 where: short stacking energy: -187.521 Base-Backbone interact. energy: -0.665 local terms energy: -217.794362 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -45.387 flat angles C4'-P-C4' energy: -54.640 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -807.047522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.047522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.047522 (E_RNA) where: Base-Base interactions energy: -443.921 where: short stacking energy: -208.494 Base-Backbone interact. energy: -0.681 local terms energy: -218.445138 where: bonds (distance) C4'-P energy: -52.921 bonds (distance) P-C4' energy: -34.418 flat angles C4'-P-C4' energy: -51.152 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: -144.000 (S_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: 58 Temperature: 1.300000 Total energy: -772.318696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.318696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.718696 (E_RNA) where: Base-Base interactions energy: -426.260 where: short stacking energy: -195.368 Base-Backbone interact. energy: -0.732 local terms energy: -224.726578 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -48.867 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -42.282 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -748.330622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.330622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.930622 (E_RNA) where: Base-Base interactions energy: -396.022 where: short stacking energy: -162.567 Base-Backbone interact. energy: 1.937 local terms energy: -213.845579 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -58.828 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1078.872157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.872157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.672157 (E_RNA) where: Base-Base interactions energy: -625.598 where: short stacking energy: -289.283 Base-Backbone interact. energy: -1.180 local terms energy: -309.894347 where: bonds (distance) C4'-P energy: -54.494 bonds (distance) P-C4' energy: -59.311 flat angles C4'-P-C4' energy: -63.418 flat angles P-C4'-P energy: -44.866 tors. eta vs tors. theta energy: -87.806 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -991.867911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.867911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.867911 (E_RNA) where: Base-Base interactions energy: -578.479 where: short stacking energy: -261.478 Base-Backbone interact. energy: 0.190 local terms energy: -269.579335 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -55.539 flat angles C4'-P-C4' energy: -57.748 flat angles P-C4'-P energy: -37.512 tors. eta vs tors. theta energy: -71.564 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -995.881642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.881642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.681642 (E_RNA) where: Base-Base interactions energy: -555.617 where: short stacking energy: -261.145 Base-Backbone interact. energy: -0.359 local terms energy: -297.704896 where: bonds (distance) C4'-P energy: -53.033 bonds (distance) P-C4' energy: -60.251 flat angles C4'-P-C4' energy: -67.966 flat angles P-C4'-P energy: -39.984 tors. eta vs tors. theta energy: -76.471 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -936.221091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.221091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.221091 (E_RNA) where: Base-Base interactions energy: -538.443 where: short stacking energy: -248.496 Base-Backbone interact. energy: 0.290 local terms energy: -254.068240 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -51.398 flat angles C4'-P-C4' energy: -49.093 flat angles P-C4'-P energy: -38.560 tors. eta vs tors. theta energy: -65.215 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -916.101327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.101327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.301327 (E_RNA) where: Base-Base interactions energy: -523.389 where: short stacking energy: -223.640 Base-Backbone interact. energy: 3.511 local terms energy: -259.423639 where: bonds (distance) C4'-P energy: -52.048 bonds (distance) P-C4' energy: -57.399 flat angles C4'-P-C4' energy: -54.528 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -63.981 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -863.306797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.306797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.906797 (E_RNA) where: Base-Base interactions energy: -476.075 where: short stacking energy: -190.161 Base-Backbone interact. energy: -0.566 local terms energy: -246.265882 where: bonds (distance) C4'-P energy: -49.561 bonds (distance) P-C4' energy: -58.354 flat angles C4'-P-C4' energy: -56.323 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -53.784 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -810.170658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.170658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.770658 (E_RNA) where: Base-Base interactions energy: -451.717 where: short stacking energy: -185.388 Base-Backbone interact. energy: -0.353 local terms energy: -235.701467 where: bonds (distance) C4'-P energy: -53.178 bonds (distance) P-C4' energy: -50.392 flat angles C4'-P-C4' energy: -62.312 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -45.373 Dist. restrs. and SS energy: -122.400 (S_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: 59 Temperature: 1.250000 Total energy: -783.758269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.758269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.958269 (E_RNA) where: Base-Base interactions energy: -439.054 where: short stacking energy: -192.410 Base-Backbone interact. energy: -1.052 local terms energy: -224.852055 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -50.647 flat angles C4'-P-C4' energy: -54.111 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: -118.800 (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: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -767.282304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.282304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.682304 (E_RNA) where: Base-Base interactions energy: -422.117 where: short stacking energy: -185.338 Base-Backbone interact. energy: 2.590 local terms energy: -209.155248 where: bonds (distance) C4'-P energy: -49.487 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -736.352099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.352099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.952099 (E_RNA) where: Base-Base interactions energy: -394.377 where: short stacking energy: -161.560 Base-Backbone interact. energy: 1.367 local terms energy: -202.942335 where: bonds (distance) C4'-P energy: -49.327 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -30.482 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1069.096749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.096749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.896749 (E_RNA) where: Base-Base interactions energy: -628.339 where: short stacking energy: -281.162 Base-Backbone interact. energy: 1.234 local terms energy: -299.791256 where: bonds (distance) C4'-P energy: -54.987 bonds (distance) P-C4' energy: -61.960 flat angles C4'-P-C4' energy: -61.154 flat angles P-C4'-P energy: -47.836 tors. eta vs tors. theta energy: -73.854 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1001.118273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.118273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.118273 (E_RNA) where: Base-Base interactions energy: -556.039 where: short stacking energy: -256.431 Base-Backbone interact. energy: -0.159 local terms energy: -300.919486 where: bonds (distance) C4'-P energy: -61.020 bonds (distance) P-C4' energy: -52.109 flat angles C4'-P-C4' energy: -66.393 flat angles P-C4'-P energy: -44.508 tors. eta vs tors. theta energy: -76.890 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -991.300270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.300270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.700270 (E_RNA) where: Base-Base interactions energy: -572.010 where: short stacking energy: -263.535 Base-Backbone interact. energy: -0.052 local terms energy: -280.638431 where: bonds (distance) C4'-P energy: -55.277 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -67.566 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -76.447 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -964.015189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.015189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.815189 (E_RNA) where: Base-Base interactions energy: -542.948 where: short stacking energy: -242.749 Base-Backbone interact. energy: -0.320 local terms energy: -278.547485 where: bonds (distance) C4'-P energy: -48.321 bonds (distance) P-C4' energy: -60.247 flat angles C4'-P-C4' energy: -57.463 flat angles P-C4'-P energy: -43.234 tors. eta vs tors. theta energy: -69.283 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -882.073475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.073475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.473475 (E_RNA) where: Base-Base interactions energy: -490.808 where: short stacking energy: -199.245 Base-Backbone interact. energy: -0.424 local terms energy: -252.241506 where: bonds (distance) C4'-P energy: -53.354 bonds (distance) P-C4' energy: -51.953 flat angles C4'-P-C4' energy: -57.166 flat angles P-C4'-P energy: -43.932 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: -138.600 (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: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -874.032952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.032952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.032952 (E_RNA) where: Base-Base interactions energy: -489.830 where: short stacking energy: -210.803 Base-Backbone interact. energy: 2.824 local terms energy: -243.026959 where: bonds (distance) C4'-P energy: -50.211 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -58.216 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -54.861 Dist. restrs. and SS energy: -144.000 (S_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: 60 Temperature: 1.200000 Total energy: -799.817559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.817559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.217559 (E_RNA) where: Base-Base interactions energy: -432.056 where: short stacking energy: -178.489 Base-Backbone interact. energy: -0.860 local terms energy: -246.301626 where: bonds (distance) C4'-P energy: -56.718 bonds (distance) P-C4' energy: -50.231 flat angles C4'-P-C4' energy: -54.029 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -768.313320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.313320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.713320 (E_RNA) where: Base-Base interactions energy: -435.578 where: short stacking energy: -192.142 Base-Backbone interact. energy: 1.080 local terms energy: -213.215688 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -54.581 flat angles C4'-P-C4' energy: -46.230 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -775.566692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.566692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.366692 (E_RNA) where: Base-Base interactions energy: -413.583 where: short stacking energy: -180.397 Base-Backbone interact. energy: -0.213 local terms energy: -219.570348 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -53.584 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -784.354664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.354664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.154664 (E_RNA) where: Base-Base interactions energy: -416.107 where: short stacking energy: -179.260 Base-Backbone interact. energy: 1.233 local terms energy: -227.280548 where: bonds (distance) C4'-P energy: -55.255 bonds (distance) P-C4' energy: -53.077 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1064.588185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.588185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.588185 (E_RNA) where: Base-Base interactions energy: -616.383 where: short stacking energy: -273.087 Base-Backbone interact. energy: -0.440 local terms energy: -303.764795 where: bonds (distance) C4'-P energy: -59.434 bonds (distance) P-C4' energy: -61.331 flat angles C4'-P-C4' energy: -59.847 flat angles P-C4'-P energy: -36.342 tors. eta vs tors. theta energy: -86.812 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1018.209826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.209826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.009826 (E_RNA) where: Base-Base interactions energy: -574.445 where: short stacking energy: -239.729 Base-Backbone interact. energy: -1.301 local terms energy: -300.263843 where: bonds (distance) C4'-P energy: -57.898 bonds (distance) P-C4' energy: -58.542 flat angles C4'-P-C4' energy: -65.483 flat angles P-C4'-P energy: -47.101 tors. eta vs tors. theta energy: -71.240 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -994.322679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.322679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.322679 (E_RNA) where: Base-Base interactions energy: -577.797 where: short stacking energy: -267.495 Base-Backbone interact. energy: -0.412 local terms energy: -272.114140 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -61.451 flat angles P-C4'-P energy: -41.825 tors. eta vs tors. theta energy: -79.636 Dist. restrs. and SS energy: -144.000 (S_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: 61 Temperature: 1.050000 Total energy: -924.980116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.980116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.180116 (E_RNA) where: Base-Base interactions energy: -514.016 where: short stacking energy: -237.610 Base-Backbone interact. energy: -0.139 local terms energy: -274.025745 where: bonds (distance) C4'-P energy: -49.060 bonds (distance) P-C4' energy: -62.824 flat angles C4'-P-C4' energy: -54.898 flat angles P-C4'-P energy: -41.855 tors. eta vs tors. theta energy: -65.389 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -911.085266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.085266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.885266 (E_RNA) where: Base-Base interactions energy: -529.612 where: short stacking energy: -233.264 Base-Backbone interact. energy: 0.576 local terms energy: -248.849505 where: bonds (distance) C4'-P energy: -52.486 bonds (distance) P-C4' energy: -51.757 flat angles C4'-P-C4' energy: -52.757 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -63.674 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -880.706889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.706889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.106889 (E_RNA) where: Base-Base interactions energy: -508.638 where: short stacking energy: -232.864 Base-Backbone interact. energy: -1.400 local terms energy: -232.068652 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -40.274 tors. eta vs tors. theta energy: -62.209 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -822.795239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.795239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.395239 (E_RNA) where: Base-Base interactions energy: -476.412 where: short stacking energy: -201.341 Base-Backbone interact. energy: -1.601 local terms energy: -231.382238 where: bonds (distance) C4'-P energy: -50.178 bonds (distance) P-C4' energy: -52.197 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -798.696006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.696006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.896006 (E_RNA) where: Base-Base interactions energy: -426.497 where: short stacking energy: -171.654 Base-Backbone interact. energy: 0.191 local terms energy: -235.589802 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -54.146 flat angles C4'-P-C4' energy: -58.646 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -724.056108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.056108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.056108 (E_RNA) where: Base-Base interactions energy: -403.302 where: short stacking energy: -168.085 Base-Backbone interact. energy: 0.993 local terms energy: -204.746676 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -52.173 flat angles C4'-P-C4' energy: -51.855 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -764.714973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.714973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.114973 (E_RNA) where: Base-Base interactions energy: -412.369 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.528 local terms energy: -213.218118 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -50.631 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -36.183 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1077.511562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.511562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.511562 (E_RNA) where: Base-Base interactions energy: -618.733 where: short stacking energy: -282.518 Base-Backbone interact. energy: -0.435 local terms energy: -314.343788 where: bonds (distance) C4'-P energy: -52.672 bonds (distance) P-C4' energy: -60.177 flat angles C4'-P-C4' energy: -58.217 flat angles P-C4'-P energy: -52.552 tors. eta vs tors. theta energy: -90.725 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -964.072008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.072008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.672008 (E_RNA) where: Base-Base interactions energy: -522.582 where: short stacking energy: -242.604 Base-Backbone interact. energy: 0.316 local terms energy: -301.406323 where: bonds (distance) C4'-P energy: -56.850 bonds (distance) P-C4' energy: -56.841 flat angles C4'-P-C4' energy: -67.114 flat angles P-C4'-P energy: -50.296 tors. eta vs tors. theta energy: -70.306 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1006.568377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.568377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.168377 (E_RNA) where: Base-Base interactions energy: -569.280 where: short stacking energy: -266.861 Base-Backbone interact. energy: -0.219 local terms energy: -296.669294 where: bonds (distance) C4'-P energy: -55.511 bonds (distance) P-C4' energy: -53.891 flat angles C4'-P-C4' energy: -60.881 flat angles P-C4'-P energy: -43.809 tors. eta vs tors. theta energy: -82.577 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -952.262799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.262799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.262799 (E_RNA) where: Base-Base interactions energy: -531.903 where: short stacking energy: -235.134 Base-Backbone interact. energy: -0.294 local terms energy: -276.065750 where: bonds (distance) C4'-P energy: -55.304 bonds (distance) P-C4' energy: -54.805 flat angles C4'-P-C4' energy: -63.274 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -69.573 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -921.381907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.381907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.381907 (E_RNA) where: Base-Base interactions energy: -519.090 where: short stacking energy: -224.446 Base-Backbone interact. energy: 2.083 local terms energy: -260.374978 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -57.346 flat angles P-C4'-P energy: -44.310 tors. eta vs tors. theta energy: -70.001 Dist. restrs. and SS energy: -144.000 (S_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: 62 Temperature: 1.150000 Total energy: -891.680238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.680238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.480238 (E_RNA) where: Base-Base interactions energy: -499.988 where: short stacking energy: -195.182 Base-Backbone interact. energy: 0.120 local terms energy: -249.612410 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -61.380 flat angles C4'-P-C4' energy: -55.188 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -807.722910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.722910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.122910 (E_RNA) where: Base-Base interactions energy: -427.523 where: short stacking energy: -169.169 Base-Backbone interact. energy: -1.881 local terms energy: -239.718489 where: bonds (distance) C4'-P energy: -59.336 bonds (distance) P-C4' energy: -53.656 flat angles C4'-P-C4' energy: -57.318 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: -138.600 (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: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -808.988285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.988285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.588285 (E_RNA) where: Base-Base interactions energy: -453.096 where: short stacking energy: -197.601 Base-Backbone interact. energy: -0.063 local terms energy: -233.429505 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -51.953 flat angles C4'-P-C4' energy: -51.335 flat angles P-C4'-P energy: -35.969 tors. eta vs tors. theta energy: -52.808 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -756.307187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.307187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.307187 (E_RNA) where: Base-Base interactions energy: -402.724 where: short stacking energy: -157.312 Base-Backbone interact. energy: 2.050 local terms energy: -211.633142 where: bonds (distance) C4'-P energy: -47.070 bonds (distance) P-C4' energy: -51.995 flat angles C4'-P-C4' energy: -53.762 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: -144.000 (S_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: 62 Temperature: 1.350000 Total energy: -719.095307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.095307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.295307 (E_RNA) where: Base-Base interactions energy: -397.278 where: short stacking energy: -182.372 Base-Backbone interact. energy: -0.657 local terms energy: -211.360549 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -47.988 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: -109.800 (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: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1074.895326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.895326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.495326 (E_RNA) where: Base-Base interactions energy: -623.474 where: short stacking energy: -298.179 Base-Backbone interact. energy: -1.251 local terms energy: -309.770112 where: bonds (distance) C4'-P energy: -60.199 bonds (distance) P-C4' energy: -54.979 flat angles C4'-P-C4' energy: -67.130 flat angles P-C4'-P energy: -39.902 tors. eta vs tors. theta energy: -87.560 Dist. restrs. and SS energy: -140.400 (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: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1005.105272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.105272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.105272 (E_RNA) where: Base-Base interactions energy: -577.668 where: short stacking energy: -261.522 Base-Backbone interact. energy: 1.282 local terms energy: -284.718717 where: bonds (distance) C4'-P energy: -54.431 bonds (distance) P-C4' energy: -58.409 flat angles C4'-P-C4' energy: -62.278 flat angles P-C4'-P energy: -39.441 tors. eta vs tors. theta energy: -70.159 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -981.250029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.250029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.250029 (E_RNA) where: Base-Base interactions energy: -552.508 where: short stacking energy: -233.920 Base-Backbone interact. energy: -0.701 local terms energy: -284.040983 where: bonds (distance) C4'-P energy: -49.660 bonds (distance) P-C4' energy: -62.671 flat angles C4'-P-C4' energy: -57.845 flat angles P-C4'-P energy: -37.801 tors. eta vs tors. theta energy: -76.064 Dist. restrs. and SS energy: -144.000 (S_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: 63 Temperature: 1.050000 Total energy: -975.622349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.622349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.022349 (E_RNA) where: Base-Base interactions energy: -556.674 where: short stacking energy: -241.832 Base-Backbone interact. energy: -0.747 local terms energy: -279.601884 where: bonds (distance) C4'-P energy: -60.322 bonds (distance) P-C4' energy: -52.810 flat angles C4'-P-C4' energy: -57.987 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -72.927 Dist. restrs. and SS energy: -138.600 (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: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -932.699004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.699004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.499004 (E_RNA) where: Base-Base interactions energy: -525.337 where: short stacking energy: -250.672 Base-Backbone interact. energy: 1.365 local terms energy: -266.526362 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -54.343 flat angles C4'-P-C4' energy: -60.985 flat angles P-C4'-P energy: -37.407 tors. eta vs tors. theta energy: -70.092 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -828.398472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.398472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.798472 (E_RNA) where: Base-Base interactions energy: -456.492 where: short stacking energy: -193.060 Base-Backbone interact. energy: -2.673 local terms energy: -230.633464 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -60.496 flat angles C4'-P-C4' energy: -40.250 flat angles P-C4'-P energy: -36.946 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -866.966060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.966060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.766060 (E_RNA) where: Base-Base interactions energy: -473.496 where: short stacking energy: -210.801 Base-Backbone interact. energy: -1.728 local terms energy: -249.542202 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -53.486 flat angles C4'-P-C4' energy: -61.876 flat angles P-C4'-P energy: -35.076 tors. eta vs tors. theta energy: -54.827 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -788.572806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.572806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.572806 (E_RNA) where: Base-Base interactions energy: -409.967 where: short stacking energy: -174.032 Base-Backbone interact. energy: -0.014 local terms energy: -234.591139 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -55.726 flat angles P-C4'-P energy: -43.340 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: -144.000 (S_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: 63 Temperature: 1.300000 Total energy: -774.571873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.571873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.171873 (E_RNA) where: Base-Base interactions energy: -429.905 where: short stacking energy: -185.258 Base-Backbone interact. energy: -1.116 local terms energy: -221.150134 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -678.401639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.401639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.601639 (E_RNA) where: Base-Base interactions energy: -353.468 where: short stacking energy: -168.912 Base-Backbone interact. energy: -0.312 local terms energy: -205.821807 where: bonds (distance) C4'-P energy: -42.733 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: -118.800 (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: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1066.125124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.125124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.925124 (E_RNA) where: Base-Base interactions energy: -623.372 where: short stacking energy: -273.846 Base-Backbone interact. energy: -0.687 local terms energy: -299.866424 where: bonds (distance) C4'-P energy: -59.379 bonds (distance) P-C4' energy: -54.120 flat angles C4'-P-C4' energy: -62.722 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -87.426 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1035.904993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.904993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.704993 (E_RNA) where: Base-Base interactions energy: -588.969 where: short stacking energy: -270.637 Base-Backbone interact. energy: -0.923 local terms energy: -303.813105 where: bonds (distance) C4'-P energy: -59.941 bonds (distance) P-C4' energy: -63.915 flat angles C4'-P-C4' energy: -64.406 flat angles P-C4'-P energy: -38.235 tors. eta vs tors. theta energy: -77.316 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1000.884532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.884532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.884532 (E_RNA) where: Base-Base interactions energy: -584.705 where: short stacking energy: -243.603 Base-Backbone interact. energy: -1.300 local terms energy: -270.879105 where: bonds (distance) C4'-P energy: -57.344 bonds (distance) P-C4' energy: -51.196 flat angles C4'-P-C4' energy: -58.685 flat angles P-C4'-P energy: -37.939 tors. eta vs tors. theta energy: -65.715 Dist. restrs. and SS energy: -144.000 (S_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: 64 Temperature: 1.050000 Total energy: -947.827136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.827136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.827136 (E_RNA) where: Base-Base interactions energy: -528.467 where: short stacking energy: -237.039 Base-Backbone interact. energy: -0.332 local terms energy: -275.028513 where: bonds (distance) C4'-P energy: -55.956 bonds (distance) P-C4' energy: -57.099 flat angles C4'-P-C4' energy: -61.944 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -70.978 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -918.689366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.689366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.289366 (E_RNA) where: Base-Base interactions energy: -511.350 where: short stacking energy: -224.224 Base-Backbone interact. energy: -0.345 local terms energy: -266.594332 where: bonds (distance) C4'-P energy: -50.423 bonds (distance) P-C4' energy: -59.080 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -36.665 tors. eta vs tors. theta energy: -70.186 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -881.052667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.052667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.452667 (E_RNA) where: Base-Base interactions energy: -480.354 where: short stacking energy: -216.486 Base-Backbone interact. energy: -0.866 local terms energy: -261.233051 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -56.845 flat angles C4'-P-C4' energy: -58.781 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -66.734 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -861.148439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.148439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.548439 (E_RNA) where: Base-Base interactions energy: -472.179 where: short stacking energy: -188.024 Base-Backbone interact. energy: -0.620 local terms energy: -249.748972 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -55.599 flat angles C4'-P-C4' energy: -57.330 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -55.914 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -784.860025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.860025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.460025 (E_RNA) where: Base-Base interactions energy: -417.519 where: short stacking energy: -180.902 Base-Backbone interact. energy: -1.255 local terms energy: -225.685806 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -52.608 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -38.869 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -663.293052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.293052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.893052 (E_RNA) where: Base-Base interactions energy: -331.638 where: short stacking energy: -141.630 Base-Backbone interact. energy: 0.089 local terms energy: -209.344028 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -52.046 flat angles C4'-P-C4' energy: -47.080 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -739.412722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.412722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.412722 (E_RNA) where: Base-Base interactions energy: -404.068 where: short stacking energy: -172.166 Base-Backbone interact. energy: -1.029 local terms energy: -217.316360 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -55.394 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: -117.000 (S_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: 65 Temperature: 0.900000 Total energy: -1077.471491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.471491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.471491 (E_RNA) where: Base-Base interactions energy: -614.342 where: short stacking energy: -266.807 Base-Backbone interact. energy: -1.563 local terms energy: -317.566256 where: bonds (distance) C4'-P energy: -61.313 bonds (distance) P-C4' energy: -56.972 flat angles C4'-P-C4' energy: -69.479 flat angles P-C4'-P energy: -42.161 tors. eta vs tors. theta energy: -87.640 Dist. restrs. and SS energy: -144.000 (S_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: 65 Temperature: 0.950000 Total energy: -1009.798659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.798659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.598659 (E_RNA) where: Base-Base interactions energy: -581.796 where: short stacking energy: -261.214 Base-Backbone interact. energy: -0.090 local terms energy: -285.711980 where: bonds (distance) C4'-P energy: -51.524 bonds (distance) P-C4' energy: -54.471 flat angles C4'-P-C4' energy: -64.043 flat angles P-C4'-P energy: -42.841 tors. eta vs tors. theta energy: -72.834 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -994.477352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.477352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.277352 (E_RNA) where: Base-Base interactions energy: -566.207 where: short stacking energy: -265.950 Base-Backbone interact. energy: -0.887 local terms energy: -285.182691 where: bonds (distance) C4'-P energy: -51.022 bonds (distance) P-C4' energy: -53.675 flat angles C4'-P-C4' energy: -66.343 flat angles P-C4'-P energy: -41.146 tors. eta vs tors. theta energy: -72.996 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -934.714711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.714711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.714711 (E_RNA) where: Base-Base interactions energy: -525.722 where: short stacking energy: -236.563 Base-Backbone interact. energy: -1.081 local terms energy: -263.912627 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -54.733 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -78.069 Dist. restrs. and SS energy: -144.000 (S_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: 65 Temperature: 1.100000 Total energy: -916.256781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.256781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.256781 (E_RNA) where: Base-Base interactions energy: -501.056 where: short stacking energy: -222.678 Base-Backbone interact. energy: -0.658 local terms energy: -270.543044 where: bonds (distance) C4'-P energy: -55.093 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -57.233 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -74.992 Dist. restrs. and SS energy: -144.000 (S_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: 65 Temperature: 1.150000 Total energy: -874.592813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.592813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.192813 (E_RNA) where: Base-Base interactions energy: -472.946 where: short stacking energy: -210.930 Base-Backbone interact. energy: 0.240 local terms energy: -261.486062 where: bonds (distance) C4'-P energy: -58.959 bonds (distance) P-C4' energy: -54.595 flat angles C4'-P-C4' energy: -55.692 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -57.876 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -832.971682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.971682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.571682 (E_RNA) where: Base-Base interactions energy: -471.059 where: short stacking energy: -197.708 Base-Backbone interact. energy: -1.445 local terms energy: -220.067817 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -54.316 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -810.139503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.139503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.739503 (E_RNA) where: Base-Base interactions energy: -440.615 where: short stacking energy: -186.649 Base-Backbone interact. energy: 1.915 local terms energy: -231.039924 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -56.486 flat angles C4'-P-C4' energy: -55.833 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -53.005 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -696.845270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.845270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.845270 (E_RNA) where: Base-Base interactions energy: -349.587 where: short stacking energy: -158.004 Base-Backbone interact. energy: 0.294 local terms energy: -230.552616 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -60.997 flat angles C4'-P-C4' energy: -51.875 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: -117.000 (S_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: 65 Temperature: 1.350000 Total energy: -705.350171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.350171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.550171 (E_RNA) where: Base-Base interactions energy: -391.947 where: short stacking energy: -162.857 Base-Backbone interact. energy: -0.411 local terms energy: -194.191636 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -55.174 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1023.715459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.715459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.715459 (E_RNA) where: Base-Base interactions energy: -582.715 where: short stacking energy: -255.839 Base-Backbone interact. energy: -0.070 local terms energy: -296.930585 where: bonds (distance) C4'-P energy: -54.931 bonds (distance) P-C4' energy: -58.172 flat angles C4'-P-C4' energy: -60.866 flat angles P-C4'-P energy: -48.310 tors. eta vs tors. theta energy: -74.651 Dist. restrs. and SS energy: -144.000 (S_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: 66 Temperature: 0.950000 Total energy: -1076.850773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.850773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.650773 (E_RNA) where: Base-Base interactions energy: -621.393 where: short stacking energy: -288.432 Base-Backbone interact. energy: -1.392 local terms energy: -311.865181 where: bonds (distance) C4'-P energy: -56.951 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -66.738 flat angles P-C4'-P energy: -43.792 tors. eta vs tors. theta energy: -91.962 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1001.518989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.518989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.118989 (E_RNA) where: Base-Base interactions energy: -566.530 where: short stacking energy: -257.104 Base-Backbone interact. energy: -0.187 local terms energy: -294.402073 where: bonds (distance) C4'-P energy: -55.973 bonds (distance) P-C4' energy: -54.944 flat angles C4'-P-C4' energy: -62.220 flat angles P-C4'-P energy: -48.117 tors. eta vs tors. theta energy: -73.148 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -953.987849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.987849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.587849 (E_RNA) where: Base-Base interactions energy: -548.043 where: short stacking energy: -240.022 Base-Backbone interact. energy: 0.251 local terms energy: -265.795977 where: bonds (distance) C4'-P energy: -51.446 bonds (distance) P-C4' energy: -48.093 flat angles C4'-P-C4' energy: -60.258 flat angles P-C4'-P energy: -41.319 tors. eta vs tors. theta energy: -64.680 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -891.170792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.170792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.970792 (E_RNA) where: Base-Base interactions energy: -488.001 where: short stacking energy: -208.566 Base-Backbone interact. energy: 0.670 local terms energy: -261.639368 where: bonds (distance) C4'-P energy: -51.306 bonds (distance) P-C4' energy: -58.606 flat angles C4'-P-C4' energy: -50.980 flat angles P-C4'-P energy: -38.443 tors. eta vs tors. theta energy: -62.304 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -871.808124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.808124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.608124 (E_RNA) where: Base-Base interactions energy: -477.323 where: short stacking energy: -211.094 Base-Backbone interact. energy: 1.950 local terms energy: -254.235275 where: bonds (distance) C4'-P energy: -50.423 bonds (distance) P-C4' energy: -61.810 flat angles C4'-P-C4' energy: -48.788 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -58.669 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -827.854265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.854265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.654265 (E_RNA) where: Base-Base interactions energy: -458.814 where: short stacking energy: -201.195 Base-Backbone interact. energy: -0.628 local terms energy: -226.211612 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -43.585 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -40.809 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -799.767705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.767705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.367705 (E_RNA) where: Base-Base interactions energy: -427.188 where: short stacking energy: -171.912 Base-Backbone interact. energy: -1.307 local terms energy: -230.872219 where: bonds (distance) C4'-P energy: -53.540 bonds (distance) P-C4' energy: -48.985 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -39.697 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -713.427508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.427508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.227508 (E_RNA) where: Base-Base interactions energy: -384.209 where: short stacking energy: -164.925 Base-Backbone interact. energy: 1.518 local terms energy: -215.536691 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -46.596 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -41.207 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -691.129274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.129274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.129274 (E_RNA) where: Base-Base interactions energy: -350.009 where: short stacking energy: -171.184 Base-Backbone interact. energy: 1.736 local terms energy: -225.856468 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -56.409 flat angles C4'-P-C4' energy: -60.009 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: -117.000 (S_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: 67 Temperature: 0.900000 Total energy: -1039.284745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.284745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.284745 (E_RNA) where: Base-Base interactions energy: -597.116 where: short stacking energy: -268.293 Base-Backbone interact. energy: -0.494 local terms energy: -297.675119 where: bonds (distance) C4'-P energy: -54.136 bonds (distance) P-C4' energy: -60.589 flat angles C4'-P-C4' energy: -62.788 flat angles P-C4'-P energy: -44.940 tors. eta vs tors. theta energy: -75.222 Dist. restrs. and SS energy: -144.000 (S_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: 67 Temperature: 0.950000 Total energy: -1049.206571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.206571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.806571 (E_RNA) where: Base-Base interactions energy: -611.575 where: short stacking energy: -277.211 Base-Backbone interact. energy: 0.554 local terms energy: -297.786103 where: bonds (distance) C4'-P energy: -61.222 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -67.560 flat angles P-C4'-P energy: -41.520 tors. eta vs tors. theta energy: -81.783 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -989.204923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.204923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.004923 (E_RNA) where: Base-Base interactions energy: -563.578 where: short stacking energy: -249.945 Base-Backbone interact. energy: -2.323 local terms energy: -281.103518 where: bonds (distance) C4'-P energy: -58.678 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -65.112 flat angles P-C4'-P energy: -40.466 tors. eta vs tors. theta energy: -67.284 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -970.169673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.169673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.969673 (E_RNA) where: Base-Base interactions energy: -555.339 where: short stacking energy: -241.910 Base-Backbone interact. energy: -0.597 local terms energy: -272.034088 where: bonds (distance) C4'-P energy: -57.398 bonds (distance) P-C4' energy: -56.833 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -71.336 Dist. restrs. and SS energy: -142.200 (S_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: 67 Temperature: 1.100000 Total energy: -935.542280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.542280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.942280 (E_RNA) where: Base-Base interactions energy: -531.283 where: short stacking energy: -231.445 Base-Backbone interact. energy: -0.092 local terms energy: -265.567829 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -65.196 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -70.166 Dist. restrs. and SS energy: -138.600 (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: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -873.131411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.131411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.531411 (E_RNA) where: Base-Base interactions energy: -487.121 where: short stacking energy: -211.302 Base-Backbone interact. energy: 0.231 local terms energy: -247.641422 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -62.562 flat angles P-C4'-P energy: -46.747 tors. eta vs tors. theta energy: -55.866 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -811.994606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.994606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.994606 (E_RNA) where: Base-Base interactions energy: -440.416 where: short stacking energy: -195.011 Base-Backbone interact. energy: -1.584 local terms energy: -225.993969 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -55.380 flat angles P-C4'-P energy: -38.747 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -819.473396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.473396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.473396 (E_RNA) where: Base-Base interactions energy: -468.088 where: short stacking energy: -188.894 Base-Backbone interact. energy: 1.897 local terms energy: -209.282253 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -48.861 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: -144.000 (S_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: 67 Temperature: 1.300000 Total energy: -768.241792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.241792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.041792 (E_RNA) where: Base-Base interactions energy: -427.817 where: short stacking energy: -182.633 Base-Backbone interact. energy: 2.637 local terms energy: -227.861727 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -50.705 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -687.083221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.083221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.683221 (E_RNA) where: Base-Base interactions energy: -347.775 where: short stacking energy: -153.170 Base-Backbone interact. energy: 1.286 local terms energy: -227.194188 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1078.319415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.319415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.919415 (E_RNA) where: Base-Base interactions energy: -619.363 where: short stacking energy: -293.371 Base-Backbone interact. energy: 0.170 local terms energy: -318.726927 where: bonds (distance) C4'-P energy: -60.982 bonds (distance) P-C4' energy: -57.255 flat angles C4'-P-C4' energy: -62.574 flat angles P-C4'-P energy: -51.739 tors. eta vs tors. theta energy: -86.176 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1018.192285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.192285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.192285 (E_RNA) where: Base-Base interactions energy: -595.336 where: short stacking energy: -274.181 Base-Backbone interact. energy: -0.527 local terms energy: -278.329338 where: bonds (distance) C4'-P energy: -52.084 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -64.895 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -75.755 Dist. restrs. and SS energy: -144.000 (S_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: 68 Temperature: 1.000000 Total energy: -995.190242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.190242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.790242 (E_RNA) where: Base-Base interactions energy: -560.510 where: short stacking energy: -241.702 Base-Backbone interact. energy: -0.391 local terms energy: -293.888447 where: bonds (distance) C4'-P energy: -63.140 bonds (distance) P-C4' energy: -61.195 flat angles C4'-P-C4' energy: -60.713 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -72.526 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -977.431707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.431707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.031707 (E_RNA) where: Base-Base interactions energy: -554.592 where: short stacking energy: -246.568 Base-Backbone interact. energy: -0.015 local terms energy: -282.424890 where: bonds (distance) C4'-P energy: -51.653 bonds (distance) P-C4' energy: -59.552 flat angles C4'-P-C4' energy: -59.151 flat angles P-C4'-P energy: -35.828 tors. eta vs tors. theta energy: -76.241 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -932.243268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.243268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.243268 (E_RNA) where: Base-Base interactions energy: -522.548 where: short stacking energy: -224.762 Base-Backbone interact. energy: -1.112 local terms energy: -264.583670 where: bonds (distance) C4'-P energy: -52.280 bonds (distance) P-C4' energy: -51.304 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -41.401 tors. eta vs tors. theta energy: -67.206 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -874.764251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.764251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.564251 (E_RNA) where: Base-Base interactions energy: -484.873 where: short stacking energy: -209.205 Base-Backbone interact. energy: 1.763 local terms energy: -249.453827 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -63.757 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -60.175 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -818.787570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.787570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.187570 (E_RNA) where: Base-Base interactions energy: -457.404 where: short stacking energy: -198.567 Base-Backbone interact. energy: -1.461 local terms energy: -221.322724 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -56.785 flat angles C4'-P-C4' energy: -52.500 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -822.709621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.709621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.709621 (E_RNA) where: Base-Base interactions energy: -452.471 where: short stacking energy: -193.480 Base-Backbone interact. energy: -1.344 local terms energy: -233.893887 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -56.617 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -55.500 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -739.841738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.841738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.041738 (E_RNA) where: Base-Base interactions energy: -406.694 where: short stacking energy: -181.067 Base-Backbone interact. energy: -1.011 local terms energy: -213.336488 where: bonds (distance) C4'-P energy: -57.124 bonds (distance) P-C4' energy: -36.841 flat angles C4'-P-C4' energy: -53.479 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -664.061450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.061450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.261450 (E_RNA) where: Base-Base interactions energy: -348.725 where: short stacking energy: -165.032 Base-Backbone interact. energy: 0.016 local terms energy: -196.552202 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -55.992 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -29.447 Dist. restrs. and SS energy: -118.800 (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: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1091.048551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.048551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.648551 (E_RNA) where: Base-Base interactions energy: -631.615 where: short stacking energy: -296.091 Base-Backbone interact. energy: -0.410 local terms energy: -318.623592 where: bonds (distance) C4'-P energy: -58.520 bonds (distance) P-C4' energy: -58.650 flat angles C4'-P-C4' energy: -65.956 flat angles P-C4'-P energy: -44.836 tors. eta vs tors. theta energy: -90.661 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1029.109138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.109138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.709138 (E_RNA) where: Base-Base interactions energy: -588.716 where: short stacking energy: -265.923 Base-Backbone interact. energy: 1.228 local terms energy: -301.221531 where: bonds (distance) C4'-P energy: -57.456 bonds (distance) P-C4' energy: -56.231 flat angles C4'-P-C4' energy: -65.198 flat angles P-C4'-P energy: -46.387 tors. eta vs tors. theta energy: -75.950 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -993.555070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.555070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.555070 (E_RNA) where: Base-Base interactions energy: -572.565 where: short stacking energy: -255.581 Base-Backbone interact. energy: -0.606 local terms energy: -276.383616 where: bonds (distance) C4'-P energy: -55.259 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -54.448 flat angles P-C4'-P energy: -42.662 tors. eta vs tors. theta energy: -74.121 Dist. restrs. and SS energy: -144.000 (S_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: 69 Temperature: 1.050000 Total energy: -945.173152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.173152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.973152 (E_RNA) where: Base-Base interactions energy: -539.044 where: short stacking energy: -217.999 Base-Backbone interact. energy: -0.320 local terms energy: -263.608757 where: bonds (distance) C4'-P energy: -50.787 bonds (distance) P-C4' energy: -54.790 flat angles C4'-P-C4' energy: -52.251 flat angles P-C4'-P energy: -41.274 tors. eta vs tors. theta energy: -64.507 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -941.140570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.140570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.140570 (E_RNA) where: Base-Base interactions energy: -534.138 where: short stacking energy: -224.639 Base-Backbone interact. energy: -0.491 local terms energy: -262.511509 where: bonds (distance) C4'-P energy: -55.629 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -50.925 flat angles P-C4'-P energy: -40.129 tors. eta vs tors. theta energy: -74.714 Dist. restrs. and SS energy: -144.000 (S_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: 69 Temperature: 1.150000 Total energy: -885.200297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.200297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.200297 (E_RNA) where: Base-Base interactions energy: -483.493 where: short stacking energy: -202.805 Base-Backbone interact. energy: -0.958 local terms energy: -256.749633 where: bonds (distance) C4'-P energy: -52.807 bonds (distance) P-C4' energy: -55.150 flat angles C4'-P-C4' energy: -56.523 flat angles P-C4'-P energy: -39.372 tors. eta vs tors. theta energy: -52.898 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -801.519788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.519788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.319788 (E_RNA) where: Base-Base interactions energy: -416.061 where: short stacking energy: -170.641 Base-Backbone interact. energy: 0.449 local terms energy: -243.707795 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -60.912 flat angles C4'-P-C4' energy: -45.164 flat angles P-C4'-P energy: -43.431 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: -142.200 (S_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: 69 Temperature: 1.250000 Total energy: -832.579617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.579617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.179617 (E_RNA) where: Base-Base interactions energy: -462.557 where: short stacking energy: -190.462 Base-Backbone interact. energy: -0.682 local terms energy: -228.940442 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -63.298 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -778.603474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.603474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.003474 (E_RNA) where: Base-Base interactions energy: -418.220 where: short stacking energy: -174.809 Base-Backbone interact. energy: -1.931 local terms energy: -237.851822 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -53.628 flat angles C4'-P-C4' energy: -55.698 flat angles P-C4'-P energy: -41.763 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -686.222513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.222513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.822513 (E_RNA) where: Base-Base interactions energy: -339.854 where: short stacking energy: -149.346 Base-Backbone interact. energy: 1.762 local terms energy: -225.730340 where: bonds (distance) C4'-P energy: -50.182 bonds (distance) P-C4' energy: -52.004 flat angles C4'-P-C4' energy: -55.176 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: -122.400 (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: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1088.087374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.087374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.887374 (E_RNA) where: Base-Base interactions energy: -632.332 where: short stacking energy: -292.192 Base-Backbone interact. energy: -0.916 local terms energy: -312.639490 where: bonds (distance) C4'-P energy: -57.988 bonds (distance) P-C4' energy: -60.730 flat angles C4'-P-C4' energy: -61.770 flat angles P-C4'-P energy: -44.880 tors. eta vs tors. theta energy: -87.271 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1033.878009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.878009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.878009 (E_RNA) where: Base-Base interactions energy: -587.639 where: short stacking energy: -250.109 Base-Backbone interact. energy: 0.148 local terms energy: -302.387006 where: bonds (distance) C4'-P energy: -52.684 bonds (distance) P-C4' energy: -57.778 flat angles C4'-P-C4' energy: -67.542 flat angles P-C4'-P energy: -41.690 tors. eta vs tors. theta energy: -82.693 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -967.726782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.726782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.126782 (E_RNA) where: Base-Base interactions energy: -545.135 where: short stacking energy: -250.424 Base-Backbone interact. energy: 1.224 local terms energy: -285.216003 where: bonds (distance) C4'-P energy: -51.654 bonds (distance) P-C4' energy: -59.479 flat angles C4'-P-C4' energy: -56.622 flat angles P-C4'-P energy: -43.923 tors. eta vs tors. theta energy: -73.538 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -950.857205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.857205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.457205 (E_RNA) where: Base-Base interactions energy: -525.402 where: short stacking energy: -250.850 Base-Backbone interact. energy: -0.379 local terms energy: -284.676023 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -67.232 flat angles C4'-P-C4' energy: -55.501 flat angles P-C4'-P energy: -44.679 tors. eta vs tors. theta energy: -70.299 Dist. restrs. and SS energy: -140.400 (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: 70 Temperature: 1.100000 Total energy: -907.124301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.124301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.724301 (E_RNA) where: Base-Base interactions energy: -499.906 where: short stacking energy: -221.773 Base-Backbone interact. energy: -2.005 local terms energy: -264.813454 where: bonds (distance) C4'-P energy: -50.305 bonds (distance) P-C4' energy: -46.913 flat angles C4'-P-C4' energy: -66.846 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -67.826 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -873.676060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.676060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.276060 (E_RNA) where: Base-Base interactions energy: -485.795 where: short stacking energy: -206.861 Base-Backbone interact. energy: 3.030 local terms energy: -250.510843 where: bonds (distance) C4'-P energy: -50.202 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -55.784 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -58.462 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -880.320628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.320628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.120628 (E_RNA) where: Base-Base interactions energy: -508.071 where: short stacking energy: -218.921 Base-Backbone interact. energy: 0.471 local terms energy: -230.520768 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -51.610 flat angles P-C4'-P energy: -38.457 tors. eta vs tors. theta energy: -51.952 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -807.767406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.767406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.967406 (E_RNA) where: Base-Base interactions energy: -435.439 where: short stacking energy: -177.752 Base-Backbone interact. energy: 3.344 local terms energy: -238.872533 where: bonds (distance) C4'-P energy: -52.836 bonds (distance) P-C4' energy: -58.967 flat angles C4'-P-C4' energy: -56.303 flat angles P-C4'-P energy: -36.895 tors. eta vs tors. theta energy: -33.872 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -750.437355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.437355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.037355 (E_RNA) where: Base-Base interactions energy: -411.317 where: short stacking energy: -179.150 Base-Backbone interact. energy: 0.962 local terms energy: -217.682519 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -50.377 flat angles C4'-P-C4' energy: -47.515 flat angles P-C4'-P energy: -37.882 tors. eta vs tors. theta energy: -39.344 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -659.876294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.876294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.676294 (E_RNA) where: Base-Base interactions energy: -355.177 where: short stacking energy: -150.610 Base-Backbone interact. energy: -0.466 local terms energy: -189.032991 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -48.952 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -32.441 Dist. restrs. and SS energy: -115.200 (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: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1079.703110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.703110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.703110 (E_RNA) where: Base-Base interactions energy: -637.341 where: short stacking energy: -297.760 Base-Backbone interact. energy: -0.896 local terms energy: -297.466523 where: bonds (distance) C4'-P energy: -49.121 bonds (distance) P-C4' energy: -65.485 flat angles C4'-P-C4' energy: -62.194 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -84.622 Dist. restrs. and SS energy: -144.000 (S_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: 71 Temperature: 0.950000 Total energy: -1019.366830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.366830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.166830 (E_RNA) where: Base-Base interactions energy: -593.111 where: short stacking energy: -258.981 Base-Backbone interact. energy: 0.803 local terms energy: -284.858924 where: bonds (distance) C4'-P energy: -57.496 bonds (distance) P-C4' energy: -60.741 flat angles C4'-P-C4' energy: -62.021 flat angles P-C4'-P energy: -38.604 tors. eta vs tors. theta energy: -65.996 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -978.721010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.721010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.921010 (E_RNA) where: Base-Base interactions energy: -539.233 where: short stacking energy: -243.122 Base-Backbone interact. energy: -0.492 local terms energy: -302.196151 where: bonds (distance) C4'-P energy: -65.296 bonds (distance) P-C4' energy: -57.057 flat angles C4'-P-C4' energy: -65.767 flat angles P-C4'-P energy: -38.732 tors. eta vs tors. theta energy: -75.344 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -949.867000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.867000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.067000 (E_RNA) where: Base-Base interactions energy: -532.024 where: short stacking energy: -235.172 Base-Backbone interact. energy: 0.841 local terms energy: -281.883981 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -63.275 flat angles C4'-P-C4' energy: -61.671 flat angles P-C4'-P energy: -42.880 tors. eta vs tors. theta energy: -66.997 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -963.038912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.038912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.838912 (E_RNA) where: Base-Base interactions energy: -547.437 where: short stacking energy: -226.555 Base-Backbone interact. energy: -0.059 local terms energy: -273.343321 where: bonds (distance) C4'-P energy: -58.548 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -59.778 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -69.615 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -900.789643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.789643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.589643 (E_RNA) where: Base-Base interactions energy: -498.138 where: short stacking energy: -230.949 Base-Backbone interact. energy: 1.995 local terms energy: -262.446229 where: bonds (distance) C4'-P energy: -52.765 bonds (distance) P-C4' energy: -57.223 flat angles C4'-P-C4' energy: -54.169 flat angles P-C4'-P energy: -41.679 tors. eta vs tors. theta energy: -56.610 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -854.686197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.686197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.286197 (E_RNA) where: Base-Base interactions energy: -478.709 where: short stacking energy: -204.868 Base-Backbone interact. energy: -1.751 local terms energy: -233.826578 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -54.050 flat angles C4'-P-C4' energy: -44.832 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -53.651 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -809.773770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.773770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.173770 (E_RNA) where: Base-Base interactions energy: -443.670 where: short stacking energy: -192.552 Base-Backbone interact. energy: -0.713 local terms energy: -226.790796 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -39.458 tors. eta vs tors. theta energy: -55.820 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -786.850822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.850822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.850822 (E_RNA) where: Base-Base interactions energy: -427.400 where: short stacking energy: -181.081 Base-Backbone interact. energy: 0.230 local terms energy: -242.681296 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -43.316 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -691.656852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.656852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.456852 (E_RNA) where: Base-Base interactions energy: -371.730 where: short stacking energy: -143.599 Base-Backbone interact. energy: 1.197 local terms energy: -205.923952 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -47.339 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -34.072 Dist. restrs. and SS energy: -115.200 (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: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1093.608289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.608289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.608289 (E_RNA) where: Base-Base interactions energy: -637.871 where: short stacking energy: -285.088 Base-Backbone interact. energy: -2.108 local terms energy: -309.629824 where: bonds (distance) C4'-P energy: -56.895 bonds (distance) P-C4' energy: -55.525 flat angles C4'-P-C4' energy: -63.654 flat angles P-C4'-P energy: -44.938 tors. eta vs tors. theta energy: -88.619 Dist. restrs. and SS energy: -144.000 (S_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: 72 Temperature: 0.950000 Total energy: -1020.178474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.178474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.978474 (E_RNA) where: Base-Base interactions energy: -575.180 where: short stacking energy: -266.028 Base-Backbone interact. energy: -0.393 local terms energy: -302.406188 where: bonds (distance) C4'-P energy: -55.634 bonds (distance) P-C4' energy: -57.289 flat angles C4'-P-C4' energy: -59.736 flat angles P-C4'-P energy: -44.055 tors. eta vs tors. theta energy: -85.693 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -993.253241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.253241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.053241 (E_RNA) where: Base-Base interactions energy: -568.307 where: short stacking energy: -256.390 Base-Backbone interact. energy: -0.962 local terms energy: -281.784825 where: bonds (distance) C4'-P energy: -53.848 bonds (distance) P-C4' energy: -57.007 flat angles C4'-P-C4' energy: -51.785 flat angles P-C4'-P energy: -37.925 tors. eta vs tors. theta energy: -81.220 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -962.932096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.932096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.932096 (E_RNA) where: Base-Base interactions energy: -541.142 where: short stacking energy: -235.704 Base-Backbone interact. energy: -1.104 local terms energy: -276.686353 where: bonds (distance) C4'-P energy: -50.410 bonds (distance) P-C4' energy: -52.361 flat angles C4'-P-C4' energy: -60.430 flat angles P-C4'-P energy: -40.564 tors. eta vs tors. theta energy: -72.921 Dist. restrs. and SS energy: -144.000 (S_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: 72 Temperature: 1.100000 Total energy: -956.991408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.991408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.791408 (E_RNA) where: Base-Base interactions energy: -560.423 where: short stacking energy: -246.626 Base-Backbone interact. energy: 0.391 local terms energy: -254.759848 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -56.446 flat angles P-C4'-P energy: -39.188 tors. eta vs tors. theta energy: -73.163 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -877.266885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.266885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.866885 (E_RNA) where: Base-Base interactions energy: -496.319 where: short stacking energy: -207.800 Base-Backbone interact. energy: -1.112 local terms energy: -239.435879 where: bonds (distance) C4'-P energy: -49.293 bonds (distance) P-C4' energy: -54.154 flat angles C4'-P-C4' energy: -51.023 flat angles P-C4'-P energy: -37.058 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -839.888999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.888999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.088999 (E_RNA) where: Base-Base interactions energy: -476.779 where: short stacking energy: -195.383 Base-Backbone interact. energy: -1.258 local terms energy: -225.051766 where: bonds (distance) C4'-P energy: -50.414 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -43.079 tors. eta vs tors. theta energy: -42.786 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -822.040690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.040690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.840690 (E_RNA) where: Base-Base interactions energy: -467.690 where: short stacking energy: -194.651 Base-Backbone interact. energy: -0.249 local terms energy: -220.901630 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -38.801 flat angles C4'-P-C4' energy: -47.480 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -64.863 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -754.226777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.226777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.826777 (E_RNA) where: Base-Base interactions energy: -409.470 where: short stacking energy: -174.294 Base-Backbone interact. energy: -0.926 local terms energy: -221.431060 where: bonds (distance) C4'-P energy: -52.359 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -702.973663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.973663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.373663 (E_RNA) where: Base-Base interactions energy: -408.329 where: short stacking energy: -169.725 Base-Backbone interact. energy: 2.362 local terms energy: -185.407227 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1070.989851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.989851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.989851 (E_RNA) where: Base-Base interactions energy: -618.107 where: short stacking energy: -288.635 Base-Backbone interact. energy: -0.574 local terms energy: -308.308313 where: bonds (distance) C4'-P energy: -54.638 bonds (distance) P-C4' energy: -62.246 flat angles C4'-P-C4' energy: -61.744 flat angles P-C4'-P energy: -42.638 tors. eta vs tors. theta energy: -87.042 Dist. restrs. and SS energy: -144.000 (S_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: 73 Temperature: 0.950000 Total energy: -1037.322563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.322563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.122563 (E_RNA) where: Base-Base interactions energy: -588.532 where: short stacking energy: -265.287 Base-Backbone interact. energy: -0.302 local terms energy: -306.287663 where: bonds (distance) C4'-P energy: -56.012 bonds (distance) P-C4' energy: -58.077 flat angles C4'-P-C4' energy: -65.638 flat angles P-C4'-P energy: -47.008 tors. eta vs tors. theta energy: -79.553 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -979.461190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.461190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.261190 (E_RNA) where: Base-Base interactions energy: -578.336 where: short stacking energy: -262.051 Base-Backbone interact. energy: 0.029 local terms energy: -258.954142 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -58.122 flat angles P-C4'-P energy: -43.983 tors. eta vs tors. theta energy: -71.829 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -970.183540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.183540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.983540 (E_RNA) where: Base-Base interactions energy: -571.699 where: short stacking energy: -249.393 Base-Backbone interact. energy: 0.286 local terms energy: -256.570383 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -61.676 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -70.977 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -924.827226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.827226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.427226 (E_RNA) where: Base-Base interactions energy: -513.215 where: short stacking energy: -212.752 Base-Backbone interact. energy: -1.422 local terms energy: -269.790189 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -54.069 flat angles C4'-P-C4' energy: -58.238 flat angles P-C4'-P energy: -44.238 tors. eta vs tors. theta energy: -66.098 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -877.453455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.453455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.453455 (E_RNA) where: Base-Base interactions energy: -498.628 where: short stacking energy: -220.300 Base-Backbone interact. energy: -1.559 local terms energy: -233.266663 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -55.280 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: -55.608 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -880.211265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.211265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.011265 (E_RNA) where: Base-Base interactions energy: -484.954 where: short stacking energy: -224.940 Base-Backbone interact. energy: -1.205 local terms energy: -251.851422 where: bonds (distance) C4'-P energy: -48.738 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -59.904 flat angles P-C4'-P energy: -37.056 tors. eta vs tors. theta energy: -62.304 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -862.098066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.098066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.898066 (E_RNA) where: Base-Base interactions energy: -476.621 where: short stacking energy: -203.274 Base-Backbone interact. energy: 3.849 local terms energy: -247.125532 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -58.079 flat angles P-C4'-P energy: -42.421 tors. eta vs tors. theta energy: -59.232 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -744.510584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.510584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.310584 (E_RNA) where: Base-Base interactions energy: -406.737 where: short stacking energy: -175.407 Base-Backbone interact. energy: 0.647 local terms energy: -223.220524 where: bonds (distance) C4'-P energy: -50.178 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -48.618 flat angles P-C4'-P energy: -39.733 tors. eta vs tors. theta energy: -44.273 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -675.310297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.310297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.510297 (E_RNA) where: Base-Base interactions energy: -339.396 where: short stacking energy: -155.383 Base-Backbone interact. energy: 0.485 local terms energy: -217.599117 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -59.560 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: -118.800 (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: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1086.118367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.118367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.118367 (E_RNA) where: Base-Base interactions energy: -628.372 where: short stacking energy: -293.994 Base-Backbone interact. energy: 1.997 local terms energy: -315.743496 where: bonds (distance) C4'-P energy: -50.138 bonds (distance) P-C4' energy: -59.030 flat angles C4'-P-C4' energy: -64.330 flat angles P-C4'-P energy: -48.806 tors. eta vs tors. theta energy: -93.440 Dist. restrs. and SS energy: -144.000 (S_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: 74 Temperature: 0.950000 Total energy: -1032.014093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.014093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.014093 (E_RNA) where: Base-Base interactions energy: -567.259 where: short stacking energy: -264.617 Base-Backbone interact. energy: -0.319 local terms energy: -320.436533 where: bonds (distance) C4'-P energy: -53.188 bonds (distance) P-C4' energy: -63.143 flat angles C4'-P-C4' energy: -71.726 flat angles P-C4'-P energy: -49.926 tors. eta vs tors. theta energy: -82.452 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1011.692731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.692731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.292731 (E_RNA) where: Base-Base interactions energy: -582.862 where: short stacking energy: -264.433 Base-Backbone interact. energy: 0.795 local terms energy: -289.226043 where: bonds (distance) C4'-P energy: -57.598 bonds (distance) P-C4' energy: -51.874 flat angles C4'-P-C4' energy: -61.323 flat angles P-C4'-P energy: -49.622 tors. eta vs tors. theta energy: -68.809 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -988.509243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.509243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.509243 (E_RNA) where: Base-Base interactions energy: -579.952 where: short stacking energy: -245.395 Base-Backbone interact. energy: 1.857 local terms energy: -266.414284 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -59.056 flat angles P-C4'-P energy: -45.104 tors. eta vs tors. theta energy: -67.433 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -937.521422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.521422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.521422 (E_RNA) where: Base-Base interactions energy: -548.593 where: short stacking energy: -222.879 Base-Backbone interact. energy: 0.282 local terms energy: -245.210463 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -59.171 flat angles C4'-P-C4' energy: -52.482 flat angles P-C4'-P energy: -43.441 tors. eta vs tors. theta energy: -54.202 Dist. restrs. and SS energy: -144.000 (S_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: 74 Temperature: 1.150000 Total energy: -909.077167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.077167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.877167 (E_RNA) where: Base-Base interactions energy: -498.407 where: short stacking energy: -217.216 Base-Backbone interact. energy: -0.745 local terms energy: -267.724728 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -54.332 flat angles C4'-P-C4' energy: -62.739 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -71.917 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -862.372342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.372342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.172342 (E_RNA) where: Base-Base interactions energy: -473.852 where: short stacking energy: -199.246 Base-Backbone interact. energy: 0.053 local terms energy: -246.373243 where: bonds (distance) C4'-P energy: -55.232 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -55.536 flat angles P-C4'-P energy: -38.014 tors. eta vs tors. theta energy: -52.842 Dist. restrs. and SS energy: -142.200 (S_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: 74 Temperature: 1.250000 Total energy: -798.686807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.686807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.886807 (E_RNA) where: Base-Base interactions energy: -441.692 where: short stacking energy: -185.343 Base-Backbone interact. energy: 2.450 local terms energy: -222.645049 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -63.456 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -717.300162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.300162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.500162 (E_RNA) where: Base-Base interactions energy: -385.093 where: short stacking energy: -158.007 Base-Backbone interact. energy: 1.032 local terms energy: -205.438840 where: bonds (distance) C4'-P energy: -53.607 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -53.935 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -748.084979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.084979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.684979 (E_RNA) where: Base-Base interactions energy: -405.184 where: short stacking energy: -169.057 Base-Backbone interact. energy: 0.821 local terms energy: -221.321374 where: bonds (distance) C4'-P energy: -53.427 bonds (distance) P-C4' energy: -45.051 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -45.877 Dist. restrs. and SS energy: -122.400 (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: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1059.407725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.407725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.407725 (E_RNA) where: Base-Base interactions energy: -620.337 where: short stacking energy: -278.515 Base-Backbone interact. energy: -0.710 local terms energy: -294.361066 where: bonds (distance) C4'-P energy: -61.339 bonds (distance) P-C4' energy: -55.803 flat angles C4'-P-C4' energy: -54.504 flat angles P-C4'-P energy: -38.470 tors. eta vs tors. theta energy: -84.245 Dist. restrs. and SS energy: -144.000 (S_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: 75 Temperature: 0.950000 Total energy: -1005.973079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.973079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.573079 (E_RNA) where: Base-Base interactions energy: -580.727 where: short stacking energy: -279.542 Base-Backbone interact. energy: -0.047 local terms energy: -284.799148 where: bonds (distance) C4'-P energy: -47.640 bonds (distance) P-C4' energy: -57.504 flat angles C4'-P-C4' energy: -64.976 flat angles P-C4'-P energy: -43.524 tors. eta vs tors. theta energy: -71.156 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1008.222631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.222631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.822631 (E_RNA) where: Base-Base interactions energy: -578.641 where: short stacking energy: -259.338 Base-Backbone interact. energy: -1.393 local terms energy: -287.788116 where: bonds (distance) C4'-P energy: -55.640 bonds (distance) P-C4' energy: -55.681 flat angles C4'-P-C4' energy: -55.400 flat angles P-C4'-P energy: -49.075 tors. eta vs tors. theta energy: -71.994 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -951.671456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.671456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.471456 (E_RNA) where: Base-Base interactions energy: -543.293 where: short stacking energy: -239.756 Base-Backbone interact. energy: -0.817 local terms energy: -265.362279 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -52.840 flat angles C4'-P-C4' energy: -53.443 flat angles P-C4'-P energy: -43.332 tors. eta vs tors. theta energy: -69.033 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -952.658787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.658787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.258787 (E_RNA) where: Base-Base interactions energy: -537.659 where: short stacking energy: -236.144 Base-Backbone interact. energy: -0.424 local terms energy: -274.175532 where: bonds (distance) C4'-P energy: -58.108 bonds (distance) P-C4' energy: -56.340 flat angles C4'-P-C4' energy: -64.396 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -62.508 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -901.894866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.894866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.894866 (E_RNA) where: Base-Base interactions energy: -509.325 where: short stacking energy: -215.050 Base-Backbone interact. energy: -0.395 local terms energy: -248.174885 where: bonds (distance) C4'-P energy: -57.453 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -55.809 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -60.198 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -860.273064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.273064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.873064 (E_RNA) where: Base-Base interactions energy: -482.140 where: short stacking energy: -188.878 Base-Backbone interact. energy: -0.935 local terms energy: -236.798549 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -60.680 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: -140.400 (S_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: 75 Temperature: 1.250000 Total energy: -791.594069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.594069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.194069 (E_RNA) where: Base-Base interactions energy: -441.120 where: short stacking energy: -201.662 Base-Backbone interact. energy: -2.618 local terms energy: -207.455278 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -791.698353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.698353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.298353 (E_RNA) where: Base-Base interactions energy: -445.275 where: short stacking energy: -182.922 Base-Backbone interact. energy: 0.351 local terms energy: -206.374706 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -44.553 flat angles C4'-P-C4' energy: -50.211 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -752.165280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.165280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.565280 (E_RNA) where: Base-Base interactions energy: -414.043 where: short stacking energy: -177.635 Base-Backbone interact. energy: 0.272 local terms energy: -217.794126 where: bonds (distance) C4'-P energy: -46.169 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -51.059 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1053.937418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.937418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.537418 (E_RNA) where: Base-Base interactions energy: -602.041 where: short stacking energy: -280.792 Base-Backbone interact. energy: -0.810 local terms energy: -310.686555 where: bonds (distance) C4'-P energy: -50.690 bonds (distance) P-C4' energy: -59.556 flat angles C4'-P-C4' energy: -67.443 flat angles P-C4'-P energy: -47.061 tors. eta vs tors. theta energy: -85.936 Dist. restrs. and SS energy: -140.400 (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: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1030.890575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.890575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.890575 (E_RNA) where: Base-Base interactions energy: -583.221 where: short stacking energy: -279.179 Base-Backbone interact. energy: 0.852 local terms energy: -304.521760 where: bonds (distance) C4'-P energy: -59.120 bonds (distance) P-C4' energy: -59.358 flat angles C4'-P-C4' energy: -60.116 flat angles P-C4'-P energy: -43.385 tors. eta vs tors. theta energy: -82.543 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -997.420807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.420807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.020807 (E_RNA) where: Base-Base interactions energy: -590.031 where: short stacking energy: -243.065 Base-Backbone interact. energy: -0.212 local terms energy: -266.777860 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -60.978 flat angles C4'-P-C4' energy: -51.277 flat angles P-C4'-P energy: -40.300 tors. eta vs tors. theta energy: -69.294 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -970.529941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.529941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.529941 (E_RNA) where: Base-Base interactions energy: -546.618 where: short stacking energy: -236.510 Base-Backbone interact. energy: 0.110 local terms energy: -280.021766 where: bonds (distance) C4'-P energy: -56.796 bonds (distance) P-C4' energy: -54.573 flat angles C4'-P-C4' energy: -54.160 flat angles P-C4'-P energy: -44.989 tors. eta vs tors. theta energy: -69.504 Dist. restrs. and SS energy: -144.000 (S_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: 76 Temperature: 1.100000 Total energy: -951.621872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.621872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.421872 (E_RNA) where: Base-Base interactions energy: -534.103 where: short stacking energy: -235.202 Base-Backbone interact. energy: -1.425 local terms energy: -273.893680 where: bonds (distance) C4'-P energy: -57.105 bonds (distance) P-C4' energy: -53.547 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -40.384 tors. eta vs tors. theta energy: -66.768 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -930.722396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.722396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.322396 (E_RNA) where: Base-Base interactions energy: -531.604 where: short stacking energy: -227.048 Base-Backbone interact. energy: -0.348 local terms energy: -258.370910 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -56.834 flat angles C4'-P-C4' energy: -52.025 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -69.805 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -869.986623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.986623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.986623 (E_RNA) where: Base-Base interactions energy: -493.698 where: short stacking energy: -201.388 Base-Backbone interact. energy: -1.361 local terms energy: -230.927173 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -55.972 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -36.807 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -800.136401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.136401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.736401 (E_RNA) where: Base-Base interactions energy: -446.779 where: short stacking energy: -189.687 Base-Backbone interact. energy: -1.426 local terms energy: -211.530958 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -775.200236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.200236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.600236 (E_RNA) where: Base-Base interactions energy: -434.520 where: short stacking energy: -179.725 Base-Backbone interact. energy: -1.798 local terms energy: -218.281599 where: bonds (distance) C4'-P energy: -46.190 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -41.023 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -742.321326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.321326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.721326 (E_RNA) where: Base-Base interactions energy: -418.813 where: short stacking energy: -164.429 Base-Backbone interact. energy: -0.848 local terms energy: -184.060563 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -47.098 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -28.283 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1085.083330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.083330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.883330 (E_RNA) where: Base-Base interactions energy: -619.969 where: short stacking energy: -302.762 Base-Backbone interact. energy: 0.125 local terms energy: -323.038813 where: bonds (distance) C4'-P energy: -58.363 bonds (distance) P-C4' energy: -63.659 flat angles C4'-P-C4' energy: -62.416 flat angles P-C4'-P energy: -47.531 tors. eta vs tors. theta energy: -91.070 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1022.244137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.244137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.044137 (E_RNA) where: Base-Base interactions energy: -576.075 where: short stacking energy: -253.556 Base-Backbone interact. energy: 0.052 local terms energy: -304.021090 where: bonds (distance) C4'-P energy: -65.677 bonds (distance) P-C4' energy: -52.863 flat angles C4'-P-C4' energy: -67.032 flat angles P-C4'-P energy: -46.748 tors. eta vs tors. theta energy: -71.702 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -996.587719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.587719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.587719 (E_RNA) where: Base-Base interactions energy: -567.660 where: short stacking energy: -249.530 Base-Backbone interact. energy: 1.149 local terms energy: -286.077203 where: bonds (distance) C4'-P energy: -52.867 bonds (distance) P-C4' energy: -60.540 flat angles C4'-P-C4' energy: -62.946 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -76.476 Dist. restrs. and SS energy: -144.000 (S_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: 77 Temperature: 1.050000 Total energy: -982.711583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.711583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.511583 (E_RNA) where: Base-Base interactions energy: -553.182 where: short stacking energy: -246.399 Base-Backbone interact. energy: -1.985 local terms energy: -285.344026 where: bonds (distance) C4'-P energy: -51.564 bonds (distance) P-C4' energy: -52.243 flat angles C4'-P-C4' energy: -65.881 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -79.157 Dist. restrs. and SS energy: -142.200 (S_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: 77 Temperature: 1.100000 Total energy: -946.547898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.547898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.147898 (E_RNA) where: Base-Base interactions energy: -546.462 where: short stacking energy: -231.106 Base-Backbone interact. energy: -0.354 local terms energy: -259.331612 where: bonds (distance) C4'-P energy: -53.512 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -53.683 flat angles P-C4'-P energy: -40.087 tors. eta vs tors. theta energy: -63.022 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -911.786824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.786824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.786824 (E_RNA) where: Base-Base interactions energy: -518.331 where: short stacking energy: -230.447 Base-Backbone interact. energy: -1.159 local terms energy: -248.296801 where: bonds (distance) C4'-P energy: -50.280 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -55.167 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -61.874 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -851.588488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.588488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.388488 (E_RNA) where: Base-Base interactions energy: -468.970 where: short stacking energy: -200.100 Base-Backbone interact. energy: -0.300 local terms energy: -240.118602 where: bonds (distance) C4'-P energy: -49.544 bonds (distance) P-C4' energy: -50.023 flat angles C4'-P-C4' energy: -55.511 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -776.026194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.026194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.626194 (E_RNA) where: Base-Base interactions energy: -440.999 where: short stacking energy: -192.728 Base-Backbone interact. energy: -1.120 local terms energy: -211.507198 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -57.573 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -798.478216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.478216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.078216 (E_RNA) where: Base-Base interactions energy: -431.882 where: short stacking energy: -180.960 Base-Backbone interact. energy: -1.505 local terms energy: -224.691552 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -58.940 flat angles C4'-P-C4' energy: -51.553 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: -140.400 (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: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -728.954843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.954843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.354843 (E_RNA) where: Base-Base interactions energy: -384.261 where: short stacking energy: -168.869 Base-Backbone interact. energy: 0.936 local terms energy: -207.029488 where: bonds (distance) C4'-P energy: -54.716 bonds (distance) P-C4' energy: -45.968 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1076.950828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.950828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.750828 (E_RNA) where: Base-Base interactions energy: -622.925 where: short stacking energy: -277.973 Base-Backbone interact. energy: -0.909 local terms energy: -310.916289 where: bonds (distance) C4'-P energy: -53.479 bonds (distance) P-C4' energy: -61.717 flat angles C4'-P-C4' energy: -67.762 flat angles P-C4'-P energy: -44.455 tors. eta vs tors. theta energy: -83.503 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1000.432913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.432913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.232913 (E_RNA) where: Base-Base interactions energy: -577.856 where: short stacking energy: -249.904 Base-Backbone interact. energy: -0.600 local terms energy: -279.777509 where: bonds (distance) C4'-P energy: -56.659 bonds (distance) P-C4' energy: -55.535 flat angles C4'-P-C4' energy: -62.410 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -67.765 Dist. restrs. and SS energy: -142.200 (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: 78 Temperature: 1.000000 Total energy: -1001.489467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.489467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.289467 (E_RNA) where: Base-Base interactions energy: -588.641 where: short stacking energy: -275.477 Base-Backbone interact. energy: -0.272 local terms energy: -270.376867 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -62.337 flat angles P-C4'-P energy: -42.686 tors. eta vs tors. theta energy: -81.284 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -966.861248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.861248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.661248 (E_RNA) where: Base-Base interactions energy: -553.118 where: short stacking energy: -241.262 Base-Backbone interact. energy: -1.164 local terms energy: -270.379476 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -57.745 flat angles C4'-P-C4' energy: -63.822 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -67.758 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -958.600460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.600460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.200460 (E_RNA) where: Base-Base interactions energy: -536.871 where: short stacking energy: -244.667 Base-Backbone interact. energy: 0.588 local terms energy: -281.917586 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -53.506 flat angles C4'-P-C4' energy: -58.597 flat angles P-C4'-P energy: -48.944 tors. eta vs tors. theta energy: -74.227 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -898.561545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.561545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.361545 (E_RNA) where: Base-Base interactions energy: -511.494 where: short stacking energy: -214.163 Base-Backbone interact. energy: -0.372 local terms energy: -244.495599 where: bonds (distance) C4'-P energy: -42.808 bonds (distance) P-C4' energy: -51.079 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -40.284 tors. eta vs tors. theta energy: -58.384 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -851.197981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.197981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.997981 (E_RNA) where: Base-Base interactions energy: -470.579 where: short stacking energy: -204.467 Base-Backbone interact. energy: -1.438 local terms energy: -236.980835 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -54.842 flat angles C4'-P-C4' energy: -49.547 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -59.375 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -773.875156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.875156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.275156 (E_RNA) where: Base-Base interactions energy: -442.758 where: short stacking energy: -202.219 Base-Backbone interact. energy: -0.210 local terms energy: -219.307286 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -752.388902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.388902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.388902 (E_RNA) where: Base-Base interactions energy: -417.558 where: short stacking energy: -169.308 Base-Backbone interact. energy: -0.665 local terms energy: -190.166241 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -50.694 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: -144.000 (S_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: 78 Temperature: 1.350000 Total energy: -759.256961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.256961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.856961 (E_RNA) where: Base-Base interactions energy: -390.112 where: short stacking energy: -175.589 Base-Backbone interact. energy: 0.577 local terms energy: -229.321625 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -56.866 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -52.345 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1089.217308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.217308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.217308 (E_RNA) where: Base-Base interactions energy: -642.080 where: short stacking energy: -287.493 Base-Backbone interact. energy: -0.949 local terms energy: -302.187479 where: bonds (distance) C4'-P energy: -54.813 bonds (distance) P-C4' energy: -51.489 flat angles C4'-P-C4' energy: -68.912 flat angles P-C4'-P energy: -45.294 tors. eta vs tors. theta energy: -81.678 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1024.486910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.486910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.486910 (E_RNA) where: Base-Base interactions energy: -587.821 where: short stacking energy: -257.492 Base-Backbone interact. energy: 1.960 local terms energy: -294.626806 where: bonds (distance) C4'-P energy: -52.797 bonds (distance) P-C4' energy: -54.003 flat angles C4'-P-C4' energy: -59.239 flat angles P-C4'-P energy: -47.729 tors. eta vs tors. theta energy: -80.858 Dist. restrs. and SS energy: -144.000 (S_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: 79 Temperature: 1.000000 Total energy: -983.471588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.471588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.071588 (E_RNA) where: Base-Base interactions energy: -562.252 where: short stacking energy: -245.727 Base-Backbone interact. energy: -2.040 local terms energy: -278.779922 where: bonds (distance) C4'-P energy: -50.226 bonds (distance) P-C4' energy: -60.712 flat angles C4'-P-C4' energy: -58.736 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -75.032 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -960.316220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.316220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.916220 (E_RNA) where: Base-Base interactions energy: -548.078 where: short stacking energy: -244.355 Base-Backbone interact. energy: -0.962 local terms energy: -270.876288 where: bonds (distance) C4'-P energy: -53.323 bonds (distance) P-C4' energy: -52.234 flat angles C4'-P-C4' energy: -55.213 flat angles P-C4'-P energy: -39.332 tors. eta vs tors. theta energy: -70.775 Dist. restrs. and SS energy: -140.400 (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: 79 Temperature: 1.100000 Total energy: -950.182312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.182312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.982312 (E_RNA) where: Base-Base interactions energy: -533.542 where: short stacking energy: -241.641 Base-Backbone interact. energy: -0.006 local terms energy: -274.433976 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -58.407 flat angles C4'-P-C4' energy: -59.773 flat angles P-C4'-P energy: -38.218 tors. eta vs tors. theta energy: -70.491 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -871.151968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.151968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.551968 (E_RNA) where: Base-Base interactions energy: -481.799 where: short stacking energy: -207.775 Base-Backbone interact. energy: -0.627 local terms energy: -250.126009 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -57.727 flat angles C4'-P-C4' energy: -54.431 flat angles P-C4'-P energy: -42.174 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -849.757775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.757775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.557775 (E_RNA) where: Base-Base interactions energy: -461.237 where: short stacking energy: -200.099 Base-Backbone interact. energy: -0.430 local terms energy: -245.890516 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -58.222 flat angles P-C4'-P energy: -39.898 tors. eta vs tors. theta energy: -55.809 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -760.904373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.904373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.904373 (E_RNA) where: Base-Base interactions energy: -411.298 where: short stacking energy: -163.235 Base-Backbone interact. energy: 1.735 local terms energy: -207.341168 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -52.071 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -31.095 Dist. restrs. and SS energy: -144.000 (S_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: 79 Temperature: 1.300000 Total energy: -746.807018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.807018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.407018 (E_RNA) where: Base-Base interactions energy: -423.116 where: short stacking energy: -189.152 Base-Backbone interact. energy: 1.453 local terms energy: -202.744527 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -53.062 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -767.358135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.358135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.758135 (E_RNA) where: Base-Base interactions energy: -432.125 where: short stacking energy: -181.143 Base-Backbone interact. energy: 2.094 local terms energy: -198.727012 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1077.860018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.860018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.860018 (E_RNA) where: Base-Base interactions energy: -624.547 where: short stacking energy: -289.481 Base-Backbone interact. energy: -0.783 local terms energy: -308.530668 where: bonds (distance) C4'-P energy: -54.478 bonds (distance) P-C4' energy: -63.673 flat angles C4'-P-C4' energy: -64.561 flat angles P-C4'-P energy: -38.970 tors. eta vs tors. theta energy: -86.849 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1015.194824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.194824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.194824 (E_RNA) where: Base-Base interactions energy: -576.193 where: short stacking energy: -260.700 Base-Backbone interact. energy: -0.181 local terms energy: -294.821193 where: bonds (distance) C4'-P energy: -66.220 bonds (distance) P-C4' energy: -54.356 flat angles C4'-P-C4' energy: -64.001 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -76.011 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -995.893522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.893522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.693522 (E_RNA) where: Base-Base interactions energy: -576.066 where: short stacking energy: -267.436 Base-Backbone interact. energy: -1.891 local terms energy: -275.736554 where: bonds (distance) C4'-P energy: -49.152 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -57.694 flat angles P-C4'-P energy: -43.280 tors. eta vs tors. theta energy: -78.471 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -986.476121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.476121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.276121 (E_RNA) where: Base-Base interactions energy: -564.613 where: short stacking energy: -251.267 Base-Backbone interact. energy: -1.110 local terms energy: -278.552746 where: bonds (distance) C4'-P energy: -50.016 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -66.259 flat angles P-C4'-P energy: -44.990 tors. eta vs tors. theta energy: -65.613 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -909.017464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.017464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.817464 (E_RNA) where: Base-Base interactions energy: -518.559 where: short stacking energy: -218.117 Base-Backbone interact. energy: -0.213 local terms energy: -248.045076 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -59.387 flat angles P-C4'-P energy: -43.500 tors. eta vs tors. theta energy: -64.885 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -897.299478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.299478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.699478 (E_RNA) where: Base-Base interactions energy: -492.929 where: short stacking energy: -209.829 Base-Backbone interact. energy: -1.625 local terms energy: -264.145569 where: bonds (distance) C4'-P energy: -59.520 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -57.681 flat angles P-C4'-P energy: -35.071 tors. eta vs tors. theta energy: -61.651 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -825.899475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.899475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.699475 (E_RNA) where: Base-Base interactions energy: -454.897 where: short stacking energy: -191.480 Base-Backbone interact. energy: 1.682 local terms energy: -230.484201 where: bonds (distance) C4'-P energy: -55.005 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -47.857 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -808.950760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.950760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.350760 (E_RNA) where: Base-Base interactions energy: -453.470 where: short stacking energy: -190.302 Base-Backbone interact. energy: -0.644 local terms energy: -216.236784 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -55.601 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -755.731151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.731151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.931151 (E_RNA) where: Base-Base interactions energy: -412.809 where: short stacking energy: -187.537 Base-Backbone interact. energy: -1.024 local terms energy: -223.097426 where: bonds (distance) C4'-P energy: -51.592 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -39.094 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -741.295637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.295637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.295637 (E_RNA) where: Base-Base interactions energy: -403.755 where: short stacking energy: -162.124 Base-Backbone interact. energy: 0.076 local terms energy: -193.616002 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -55.851 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: -144.000 (S_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: 81 Temperature: 0.900000 Total energy: -1073.607951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.607951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.607951 (E_RNA) where: Base-Base interactions energy: -624.415 where: short stacking energy: -285.644 Base-Backbone interact. energy: -0.645 local terms energy: -304.548320 where: bonds (distance) C4'-P energy: -60.902 bonds (distance) P-C4' energy: -59.794 flat angles C4'-P-C4' energy: -62.624 flat angles P-C4'-P energy: -42.734 tors. eta vs tors. theta energy: -78.496 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -1014.580358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.580358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.580358 (E_RNA) where: Base-Base interactions energy: -555.732 where: short stacking energy: -252.616 Base-Backbone interact. energy: -0.502 local terms energy: -314.346534 where: bonds (distance) C4'-P energy: -57.863 bonds (distance) P-C4' energy: -63.894 flat angles C4'-P-C4' energy: -67.899 flat angles P-C4'-P energy: -46.522 tors. eta vs tors. theta energy: -78.168 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1010.530958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.530958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.330958 (E_RNA) where: Base-Base interactions energy: -573.855 where: short stacking energy: -260.981 Base-Backbone interact. energy: 0.033 local terms energy: -294.508516 where: bonds (distance) C4'-P energy: -60.145 bonds (distance) P-C4' energy: -63.142 flat angles C4'-P-C4' energy: -58.126 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -74.698 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1003.998083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.998083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.798083 (E_RNA) where: Base-Base interactions energy: -573.874 where: short stacking energy: -265.350 Base-Backbone interact. energy: -0.810 local terms energy: -287.114422 where: bonds (distance) C4'-P energy: -55.074 bonds (distance) P-C4' energy: -56.150 flat angles C4'-P-C4' energy: -59.161 flat angles P-C4'-P energy: -39.840 tors. eta vs tors. theta energy: -76.889 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -895.771431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.771431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.371431 (E_RNA) where: Base-Base interactions energy: -491.015 where: short stacking energy: -212.704 Base-Backbone interact. energy: 1.200 local terms energy: -265.556690 where: bonds (distance) C4'-P energy: -53.002 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -61.887 flat angles P-C4'-P energy: -38.301 tors. eta vs tors. theta energy: -61.625 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -884.856110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.856110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.056110 (E_RNA) where: Base-Base interactions energy: -496.886 where: short stacking energy: -195.459 Base-Backbone interact. energy: -0.898 local terms energy: -250.272579 where: bonds (distance) C4'-P energy: -57.321 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -56.734 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -54.926 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -821.913031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.913031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.313031 (E_RNA) where: Base-Base interactions energy: -430.859 where: short stacking energy: -188.403 Base-Backbone interact. energy: -1.804 local terms energy: -250.649405 where: bonds (distance) C4'-P energy: -53.216 bonds (distance) P-C4' energy: -58.115 flat angles C4'-P-C4' energy: -62.259 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: -138.600 (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: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -796.182975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.182975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.782975 (E_RNA) where: Base-Base interactions energy: -430.083 where: short stacking energy: -188.421 Base-Backbone interact. energy: -0.732 local terms energy: -224.967579 where: bonds (distance) C4'-P energy: -47.118 bonds (distance) P-C4' energy: -52.220 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -752.101962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.101962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.301962 (E_RNA) where: Base-Base interactions energy: -434.953 where: short stacking energy: -178.858 Base-Backbone interact. energy: 5.879 local terms energy: -204.228404 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -50.330 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -746.468295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.468295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.068295 (E_RNA) where: Base-Base interactions energy: -416.901 where: short stacking energy: -176.416 Base-Backbone interact. energy: 1.060 local terms energy: -190.226849 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -53.045 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -32.845 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1087.395478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.395478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.195478 (E_RNA) where: Base-Base interactions energy: -627.633 where: short stacking energy: -276.126 Base-Backbone interact. energy: -0.961 local terms energy: -316.601017 where: bonds (distance) C4'-P energy: -55.819 bonds (distance) P-C4' energy: -56.160 flat angles C4'-P-C4' energy: -73.636 flat angles P-C4'-P energy: -49.855 tors. eta vs tors. theta energy: -81.131 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1025.273051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.273051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.273051 (E_RNA) where: Base-Base interactions energy: -583.856 where: short stacking energy: -273.012 Base-Backbone interact. energy: 0.124 local terms energy: -297.541016 where: bonds (distance) C4'-P energy: -49.153 bonds (distance) P-C4' energy: -55.017 flat angles C4'-P-C4' energy: -65.213 flat angles P-C4'-P energy: -48.259 tors. eta vs tors. theta energy: -79.900 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1006.968803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.968803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.568803 (E_RNA) where: Base-Base interactions energy: -567.074 where: short stacking energy: -267.765 Base-Backbone interact. energy: -1.043 local terms energy: -298.451830 where: bonds (distance) C4'-P energy: -61.231 bonds (distance) P-C4' energy: -57.691 flat angles C4'-P-C4' energy: -59.231 flat angles P-C4'-P energy: -38.512 tors. eta vs tors. theta energy: -81.787 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -975.119675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.119675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.119675 (E_RNA) where: Base-Base interactions energy: -549.272 where: short stacking energy: -253.992 Base-Backbone interact. energy: -1.704 local terms energy: -280.143381 where: bonds (distance) C4'-P energy: -50.903 bonds (distance) P-C4' energy: -55.042 flat angles C4'-P-C4' energy: -61.810 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -79.869 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -902.709316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.709316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.309316 (E_RNA) where: Base-Base interactions energy: -521.501 where: short stacking energy: -219.811 Base-Backbone interact. energy: -0.664 local terms energy: -240.144158 where: bonds (distance) C4'-P energy: -48.410 bonds (distance) P-C4' energy: -54.366 flat angles C4'-P-C4' energy: -54.441 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -58.208 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -860.932659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.932659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.332659 (E_RNA) where: Base-Base interactions energy: -471.599 where: short stacking energy: -207.715 Base-Backbone interact. energy: -0.921 local terms energy: -249.812018 where: bonds (distance) C4'-P energy: -50.150 bonds (distance) P-C4' energy: -59.352 flat angles C4'-P-C4' energy: -58.874 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -55.702 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -838.909038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.909038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.309038 (E_RNA) where: Base-Base interactions energy: -468.283 where: short stacking energy: -192.651 Base-Backbone interact. energy: 0.838 local terms energy: -232.863886 where: bonds (distance) C4'-P energy: -47.220 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -54.790 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: -138.600 (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: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -803.544072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.544072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.344072 (E_RNA) where: Base-Base interactions energy: -424.513 where: short stacking energy: -170.020 Base-Backbone interact. energy: 0.978 local terms energy: -237.808820 where: bonds (distance) C4'-P energy: -52.163 bonds (distance) P-C4' energy: -58.626 flat angles C4'-P-C4' energy: -51.513 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -738.093395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.093395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.493395 (E_RNA) where: Base-Base interactions energy: -394.162 where: short stacking energy: -168.687 Base-Backbone interact. energy: -1.448 local terms energy: -221.883154 where: bonds (distance) C4'-P energy: -47.861 bonds (distance) P-C4' energy: -50.853 flat angles C4'-P-C4' energy: -39.696 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -757.189758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.189758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.189758 (E_RNA) where: Base-Base interactions energy: -398.019 where: short stacking energy: -164.847 Base-Backbone interact. energy: 1.985 local terms energy: -217.155970 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -48.310 flat angles C4'-P-C4' energy: -57.788 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: -144.000 (S_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: 83 Temperature: 0.900000 Total energy: -1089.147070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.147070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.747070 (E_RNA) where: Base-Base interactions energy: -623.054 where: short stacking energy: -282.609 Base-Backbone interact. energy: -0.894 local terms energy: -324.799799 where: bonds (distance) C4'-P energy: -59.999 bonds (distance) P-C4' energy: -58.335 flat angles C4'-P-C4' energy: -64.450 flat angles P-C4'-P energy: -56.747 tors. eta vs tors. theta energy: -85.270 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1046.662006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.662006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.462006 (E_RNA) where: Base-Base interactions energy: -598.156 where: short stacking energy: -272.014 Base-Backbone interact. energy: -0.867 local terms energy: -305.439248 where: bonds (distance) C4'-P energy: -54.027 bonds (distance) P-C4' energy: -58.945 flat angles C4'-P-C4' energy: -66.857 flat angles P-C4'-P energy: -42.176 tors. eta vs tors. theta energy: -83.434 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -995.015029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.015029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.815029 (E_RNA) where: Base-Base interactions energy: -575.799 where: short stacking energy: -261.512 Base-Backbone interact. energy: -1.299 local terms energy: -275.717359 where: bonds (distance) C4'-P energy: -53.865 bonds (distance) P-C4' energy: -57.308 flat angles C4'-P-C4' energy: -57.843 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -78.936 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -977.120621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.120621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.120621 (E_RNA) where: Base-Base interactions energy: -539.436 where: short stacking energy: -245.997 Base-Backbone interact. energy: -0.026 local terms energy: -293.658730 where: bonds (distance) C4'-P energy: -48.665 bonds (distance) P-C4' energy: -60.951 flat angles C4'-P-C4' energy: -63.932 flat angles P-C4'-P energy: -40.848 tors. eta vs tors. theta energy: -79.263 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -919.287712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.287712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.087712 (E_RNA) where: Base-Base interactions energy: -515.009 where: short stacking energy: -216.927 Base-Backbone interact. energy: -1.077 local terms energy: -261.001231 where: bonds (distance) C4'-P energy: -54.398 bonds (distance) P-C4' energy: -61.241 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -41.068 tors. eta vs tors. theta energy: -58.604 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -864.581292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.581292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.381292 (E_RNA) where: Base-Base interactions energy: -484.006 where: short stacking energy: -215.253 Base-Backbone interact. energy: -1.295 local terms energy: -237.079762 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -47.443 flat angles C4'-P-C4' energy: -57.644 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -54.666 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -829.740666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.740666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.340666 (E_RNA) where: Base-Base interactions energy: -446.401 where: short stacking energy: -187.486 Base-Backbone interact. energy: 1.493 local terms energy: -244.432994 where: bonds (distance) C4'-P energy: -47.697 bonds (distance) P-C4' energy: -47.089 flat angles C4'-P-C4' energy: -56.221 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -54.030 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -802.797802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.797802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.597802 (E_RNA) where: Base-Base interactions energy: -428.862 where: short stacking energy: -167.829 Base-Backbone interact. energy: -1.018 local terms energy: -230.717409 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -49.330 flat angles C4'-P-C4' energy: -62.435 flat angles P-C4'-P energy: -38.347 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -746.468212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.468212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.068212 (E_RNA) where: Base-Base interactions energy: -416.771 where: short stacking energy: -185.865 Base-Backbone interact. energy: -0.517 local terms energy: -206.779593 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -49.104 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -36.628 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -760.536013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.536013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.536013 (E_RNA) where: Base-Base interactions energy: -422.368 where: short stacking energy: -186.872 Base-Backbone interact. energy: -1.717 local terms energy: -201.450696 where: bonds (distance) C4'-P energy: -48.572 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: -135.000 (S_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: 84 Temperature: 0.900000 Total energy: -1088.055787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.055787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.055787 (E_RNA) where: Base-Base interactions energy: -634.834 where: short stacking energy: -292.242 Base-Backbone interact. energy: 0.757 local terms energy: -309.978981 where: bonds (distance) C4'-P energy: -59.930 bonds (distance) P-C4' energy: -60.259 flat angles C4'-P-C4' energy: -61.278 flat angles P-C4'-P energy: -42.298 tors. eta vs tors. theta energy: -86.213 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1044.086598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.086598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.486598 (E_RNA) where: Base-Base interactions energy: -599.627 where: short stacking energy: -288.633 Base-Backbone interact. energy: 2.137 local terms energy: -307.997280 where: bonds (distance) C4'-P energy: -57.877 bonds (distance) P-C4' energy: -60.788 flat angles C4'-P-C4' energy: -67.837 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -86.403 Dist. restrs. and SS energy: -138.600 (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: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1001.298673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.298673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.098673 (E_RNA) where: Base-Base interactions energy: -565.108 where: short stacking energy: -263.958 Base-Backbone interact. energy: 0.722 local terms energy: -294.712651 where: bonds (distance) C4'-P energy: -48.995 bonds (distance) P-C4' energy: -60.921 flat angles C4'-P-C4' energy: -66.287 flat angles P-C4'-P energy: -39.882 tors. eta vs tors. theta energy: -78.629 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -960.615277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.615277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.415277 (E_RNA) where: Base-Base interactions energy: -554.913 where: short stacking energy: -260.476 Base-Backbone interact. energy: -0.777 local terms energy: -262.724965 where: bonds (distance) C4'-P energy: -53.532 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -54.938 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -74.989 Dist. restrs. and SS energy: -142.200 (S_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: 84 Temperature: 1.100000 Total energy: -899.394259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.394259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.194259 (E_RNA) where: Base-Base interactions energy: -503.324 where: short stacking energy: -233.139 Base-Backbone interact. energy: -2.328 local terms energy: -251.542696 where: bonds (distance) C4'-P energy: -51.698 bonds (distance) P-C4' energy: -50.383 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -43.197 tors. eta vs tors. theta energy: -55.600 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -899.090026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.090026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.890026 (E_RNA) where: Base-Base interactions energy: -499.581 where: short stacking energy: -209.663 Base-Backbone interact. energy: -0.894 local terms energy: -256.414322 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -50.030 flat angles C4'-P-C4' energy: -60.672 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -58.195 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -866.562758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.562758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.162758 (E_RNA) where: Base-Base interactions energy: -483.911 where: short stacking energy: -209.716 Base-Backbone interact. energy: 0.077 local terms energy: -242.328855 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -59.037 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -39.571 tors. eta vs tors. theta energy: -55.484 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -784.847174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.847174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.447174 (E_RNA) where: Base-Base interactions energy: -434.555 where: short stacking energy: -193.272 Base-Backbone interact. energy: 2.356 local terms energy: -212.248258 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -52.738 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -781.020047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.020047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.220047 (E_RNA) where: Base-Base interactions energy: -418.705 where: short stacking energy: -179.084 Base-Backbone interact. energy: -1.025 local terms energy: -224.490216 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -51.084 flat angles C4'-P-C4' energy: -55.170 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -734.026213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.026213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.226213 (E_RNA) where: Base-Base interactions energy: -409.731 where: short stacking energy: -173.593 Base-Backbone interact. energy: -1.697 local terms energy: -203.798779 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: -118.800 (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: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1081.519671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.519671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.519671 (E_RNA) where: Base-Base interactions energy: -652.132 where: short stacking energy: -293.128 Base-Backbone interact. energy: -0.340 local terms energy: -285.048422 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -51.491 flat angles C4'-P-C4' energy: -61.510 flat angles P-C4'-P energy: -40.290 tors. eta vs tors. theta energy: -84.699 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1039.138248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.138248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.938248 (E_RNA) where: Base-Base interactions energy: -600.825 where: short stacking energy: -279.532 Base-Backbone interact. energy: 0.088 local terms energy: -296.201320 where: bonds (distance) C4'-P energy: -55.627 bonds (distance) P-C4' energy: -61.698 flat angles C4'-P-C4' energy: -59.753 flat angles P-C4'-P energy: -39.374 tors. eta vs tors. theta energy: -79.750 Dist. restrs. and SS energy: -142.200 (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: 85 Temperature: 1.000000 Total energy: -1021.535844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.535844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.535844 (E_RNA) where: Base-Base interactions energy: -576.919 where: short stacking energy: -257.008 Base-Backbone interact. energy: -0.398 local terms energy: -300.219306 where: bonds (distance) C4'-P energy: -55.645 bonds (distance) P-C4' energy: -59.496 flat angles C4'-P-C4' energy: -60.751 flat angles P-C4'-P energy: -46.767 tors. eta vs tors. theta energy: -77.560 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -930.551315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.551315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.951315 (E_RNA) where: Base-Base interactions energy: -531.804 where: short stacking energy: -246.457 Base-Backbone interact. energy: -0.055 local terms energy: -260.092114 where: bonds (distance) C4'-P energy: -49.750 bonds (distance) P-C4' energy: -59.200 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -67.371 Dist. restrs. and SS energy: -138.600 (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: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -969.125275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.125275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.925275 (E_RNA) where: Base-Base interactions energy: -559.478 where: short stacking energy: -262.367 Base-Backbone interact. energy: 0.913 local terms energy: -268.360493 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -49.508 flat angles C4'-P-C4' energy: -52.927 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -79.184 Dist. restrs. and SS energy: -142.200 (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: 85 Temperature: 1.150000 Total energy: -880.469216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.469216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.069216 (E_RNA) where: Base-Base interactions energy: -484.318 where: short stacking energy: -219.474 Base-Backbone interact. energy: -1.961 local terms energy: -253.790209 where: bonds (distance) C4'-P energy: -51.253 bonds (distance) P-C4' energy: -55.582 flat angles C4'-P-C4' energy: -59.217 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -58.507 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -884.477866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.477866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.277866 (E_RNA) where: Base-Base interactions energy: -491.295 where: short stacking energy: -211.183 Base-Backbone interact. energy: -0.547 local terms energy: -250.436265 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -53.396 flat angles C4'-P-C4' energy: -55.133 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -65.089 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -777.322576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.322576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.122576 (E_RNA) where: Base-Base interactions energy: -421.317 where: short stacking energy: -164.268 Base-Backbone interact. energy: 0.559 local terms energy: -214.364267 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -40.514 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -786.468634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.468634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.268634 (E_RNA) where: Base-Base interactions energy: -419.487 where: short stacking energy: -177.096 Base-Backbone interact. energy: 0.429 local terms energy: -225.209882 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -57.586 flat angles C4'-P-C4' energy: -55.611 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -727.252859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.252859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.452859 (E_RNA) where: Base-Base interactions energy: -395.291 where: short stacking energy: -171.610 Base-Backbone interact. energy: -1.615 local terms energy: -211.546754 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -37.819 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: -118.800 (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: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1085.234473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.234473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.034473 (E_RNA) where: Base-Base interactions energy: -630.703 where: short stacking energy: -281.185 Base-Backbone interact. energy: 2.373 local terms energy: -314.704134 where: bonds (distance) C4'-P energy: -62.259 bonds (distance) P-C4' energy: -59.347 flat angles C4'-P-C4' energy: -59.244 flat angles P-C4'-P energy: -44.688 tors. eta vs tors. theta energy: -89.166 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1018.072665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.072665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.872665 (E_RNA) where: Base-Base interactions energy: -597.701 where: short stacking energy: -263.852 Base-Backbone interact. energy: 3.093 local terms energy: -281.264549 where: bonds (distance) C4'-P energy: -49.605 bonds (distance) P-C4' energy: -56.319 flat angles C4'-P-C4' energy: -61.741 flat angles P-C4'-P energy: -39.766 tors. eta vs tors. theta energy: -73.834 Dist. restrs. and SS energy: -142.200 (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: 86 Temperature: 1.000000 Total energy: -1011.485121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.485121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.485121 (E_RNA) where: Base-Base interactions energy: -590.347 where: short stacking energy: -260.691 Base-Backbone interact. energy: -0.534 local terms energy: -276.604507 where: bonds (distance) C4'-P energy: -49.421 bonds (distance) P-C4' energy: -51.897 flat angles C4'-P-C4' energy: -61.375 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -71.917 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -916.854015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.854015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.854015 (E_RNA) where: Base-Base interactions energy: -517.201 where: short stacking energy: -231.305 Base-Backbone interact. energy: -0.751 local terms energy: -254.901450 where: bonds (distance) C4'-P energy: -46.319 bonds (distance) P-C4' energy: -57.103 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -45.474 tors. eta vs tors. theta energy: -62.897 Dist. restrs. and SS energy: -144.000 (S_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: 86 Temperature: 1.100000 Total energy: -956.703515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.703515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.903515 (E_RNA) where: Base-Base interactions energy: -545.868 where: short stacking energy: -248.161 Base-Backbone interact. energy: -0.963 local terms energy: -273.072073 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -63.335 flat angles P-C4'-P energy: -44.330 tors. eta vs tors. theta energy: -71.578 Dist. restrs. and SS energy: -136.800 (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: 86 Temperature: 1.150000 Total energy: -880.659533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.659533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.659533 (E_RNA) where: Base-Base interactions energy: -486.145 where: short stacking energy: -205.321 Base-Backbone interact. energy: 0.136 local terms energy: -250.650141 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -52.901 flat angles C4'-P-C4' energy: -63.230 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -64.933 Dist. restrs. and SS energy: -144.000 (S_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: 86 Temperature: 1.200000 Total energy: -886.227888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.227888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.027888 (E_RNA) where: Base-Base interactions energy: -523.896 where: short stacking energy: -208.092 Base-Backbone interact. energy: 0.588 local terms energy: -220.719782 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -62.651 Dist. restrs. and SS energy: -142.200 (S_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: 86 Temperature: 1.250000 Total energy: -784.671788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.671788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.471788 (E_RNA) where: Base-Base interactions energy: -429.099 where: short stacking energy: -184.128 Base-Backbone interact. energy: -1.149 local terms energy: -212.223644 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -58.709 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -34.193 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -757.099366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.099366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.499366 (E_RNA) where: Base-Base interactions energy: -419.576 where: short stacking energy: -165.512 Base-Backbone interact. energy: -1.314 local terms energy: -215.609606 where: bonds (distance) C4'-P energy: -56.180 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -47.628 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -760.330125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.330125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.530125 (E_RNA) where: Base-Base interactions energy: -391.760 where: short stacking energy: -157.690 Base-Backbone interact. energy: -1.772 local terms energy: -229.998569 where: bonds (distance) C4'-P energy: -50.335 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -55.963 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1067.686600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.686600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.486600 (E_RNA) where: Base-Base interactions energy: -617.304 where: short stacking energy: -280.867 Base-Backbone interact. energy: -0.113 local terms energy: -308.069242 where: bonds (distance) C4'-P energy: -57.315 bonds (distance) P-C4' energy: -59.840 flat angles C4'-P-C4' energy: -62.964 flat angles P-C4'-P energy: -45.649 tors. eta vs tors. theta energy: -82.302 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1020.623397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.623397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.623397 (E_RNA) where: Base-Base interactions energy: -598.133 where: short stacking energy: -262.138 Base-Backbone interact. energy: -1.608 local terms energy: -276.881896 where: bonds (distance) C4'-P energy: -49.910 bonds (distance) P-C4' energy: -58.125 flat angles C4'-P-C4' energy: -59.722 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -74.690 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1004.629244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.629244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.229244 (E_RNA) where: Base-Base interactions energy: -580.916 where: short stacking energy: -252.533 Base-Backbone interact. energy: 0.174 local terms energy: -283.487058 where: bonds (distance) C4'-P energy: -50.162 bonds (distance) P-C4' energy: -57.090 flat angles C4'-P-C4' energy: -60.631 flat angles P-C4'-P energy: -42.876 tors. eta vs tors. theta energy: -72.728 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -997.469793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.469793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.469793 (E_RNA) where: Base-Base interactions energy: -568.988 where: short stacking energy: -258.387 Base-Backbone interact. energy: -0.285 local terms energy: -284.197272 where: bonds (distance) C4'-P energy: -53.072 bonds (distance) P-C4' energy: -54.842 flat angles C4'-P-C4' energy: -60.654 flat angles P-C4'-P energy: -45.842 tors. eta vs tors. theta energy: -69.787 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -886.431673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.431673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.431673 (E_RNA) where: Base-Base interactions energy: -485.023 where: short stacking energy: -211.592 Base-Backbone interact. energy: 0.850 local terms energy: -258.258865 where: bonds (distance) C4'-P energy: -49.709 bonds (distance) P-C4' energy: -56.296 flat angles C4'-P-C4' energy: -61.846 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -53.732 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -851.299039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.299039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.099039 (E_RNA) where: Base-Base interactions energy: -464.683 where: short stacking energy: -211.906 Base-Backbone interact. energy: -0.534 local terms energy: -243.881301 where: bonds (distance) C4'-P energy: -49.127 bonds (distance) P-C4' energy: -50.806 flat angles C4'-P-C4' energy: -57.767 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -870.395233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.395233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.195233 (E_RNA) where: Base-Base interactions energy: -503.481 where: short stacking energy: -209.731 Base-Backbone interact. energy: -0.369 local terms energy: -224.344963 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -52.157 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -52.298 Dist. restrs. and SS energy: -142.200 (S_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: 87 Temperature: 1.250000 Total energy: -785.392733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.392733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.992733 (E_RNA) where: Base-Base interactions energy: -428.305 where: short stacking energy: -172.736 Base-Backbone interact. energy: -1.194 local terms energy: -215.493301 where: bonds (distance) C4'-P energy: -49.097 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -39.172 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -749.883089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.883089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.483089 (E_RNA) where: Base-Base interactions energy: -408.242 where: short stacking energy: -179.930 Base-Backbone interact. energy: 1.949 local terms energy: -221.190957 where: bonds (distance) C4'-P energy: -50.959 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -37.017 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: -122.400 (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: 87 Temperature: 1.350000 Total energy: -750.529232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.529232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.929232 (E_RNA) where: Base-Base interactions energy: -414.645 where: short stacking energy: -188.145 Base-Backbone interact. energy: 1.662 local terms energy: -198.945713 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1032.313494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.313494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.313494 (E_RNA) where: Base-Base interactions energy: -589.105 where: short stacking energy: -269.482 Base-Backbone interact. energy: -1.186 local terms energy: -298.022554 where: bonds (distance) C4'-P energy: -57.473 bonds (distance) P-C4' energy: -57.462 flat angles C4'-P-C4' energy: -60.550 flat angles P-C4'-P energy: -41.749 tors. eta vs tors. theta energy: -80.789 Dist. restrs. and SS energy: -144.000 (S_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: 88 Temperature: 0.950000 Total energy: -1036.537522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.537522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.337522 (E_RNA) where: Base-Base interactions energy: -603.717 where: short stacking energy: -271.696 Base-Backbone interact. energy: 1.901 local terms energy: -292.521069 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -62.400 flat angles C4'-P-C4' energy: -61.785 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -86.593 Dist. restrs. and SS energy: -142.200 (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: 88 Temperature: 1.000000 Total energy: -1003.188194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.188194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.988194 (E_RNA) where: Base-Base interactions energy: -558.395 where: short stacking energy: -256.231 Base-Backbone interact. energy: -2.074 local terms energy: -300.519130 where: bonds (distance) C4'-P energy: -53.738 bonds (distance) P-C4' energy: -52.041 flat angles C4'-P-C4' energy: -67.395 flat angles P-C4'-P energy: -44.588 tors. eta vs tors. theta energy: -82.758 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -975.955398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.955398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.955398 (E_RNA) where: Base-Base interactions energy: -564.749 where: short stacking energy: -254.320 Base-Backbone interact. energy: 0.126 local terms energy: -267.332711 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -56.880 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -40.272 tors. eta vs tors. theta energy: -78.391 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -895.809304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.809304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.609304 (E_RNA) where: Base-Base interactions energy: -505.988 where: short stacking energy: -221.262 Base-Backbone interact. energy: -0.823 local terms energy: -246.798559 where: bonds (distance) C4'-P energy: -50.358 bonds (distance) P-C4' energy: -51.650 flat angles C4'-P-C4' energy: -51.676 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -56.930 Dist. restrs. and SS energy: -142.200 (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: 88 Temperature: 1.150000 Total energy: -888.047060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.047060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.047060 (E_RNA) where: Base-Base interactions energy: -480.331 where: short stacking energy: -219.725 Base-Backbone interact. energy: -1.314 local terms energy: -262.402063 where: bonds (distance) C4'-P energy: -56.540 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -58.645 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -64.444 Dist. restrs. and SS energy: -144.000 (S_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: -845.074190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.074190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.674190 (E_RNA) where: Base-Base interactions energy: -458.674 where: short stacking energy: -204.488 Base-Backbone interact. energy: -0.419 local terms energy: -245.581121 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -51.261 flat angles C4'-P-C4' energy: -54.911 flat angles P-C4'-P energy: -43.769 tors. eta vs tors. theta energy: -53.401 Dist. restrs. and SS energy: -140.400 (S_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: 88 Temperature: 1.250000 Total energy: -834.116101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.116101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.516101 (E_RNA) where: Base-Base interactions energy: -439.995 where: short stacking energy: -183.621 Base-Backbone interact. energy: 0.823 local terms energy: -256.344036 where: bonds (distance) C4'-P energy: -58.300 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -60.253 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -61.228 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -751.401664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.401664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.801664 (E_RNA) where: Base-Base interactions energy: -414.443 where: short stacking energy: -177.263 Base-Backbone interact. energy: -1.013 local terms energy: -215.345690 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -46.131 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -44.453 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -763.651583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.651583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.251583 (E_RNA) where: Base-Base interactions energy: -417.219 where: short stacking energy: -179.003 Base-Backbone interact. energy: -1.310 local terms energy: -204.723564 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -51.947 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1043.158868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.158868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.158868 (E_RNA) where: Base-Base interactions energy: -611.962 where: short stacking energy: -277.525 Base-Backbone interact. energy: 0.246 local terms energy: -287.442301 where: bonds (distance) C4'-P energy: -55.339 bonds (distance) P-C4' energy: -57.576 flat angles C4'-P-C4' energy: -61.619 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -74.229 Dist. restrs. and SS energy: -144.000 (S_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: 89 Temperature: 0.950000 Total energy: -1059.574219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.574219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.574219 (E_RNA) where: Base-Base interactions energy: -602.480 where: short stacking energy: -271.384 Base-Backbone interact. energy: 0.009 local terms energy: -313.103625 where: bonds (distance) C4'-P energy: -61.629 bonds (distance) P-C4' energy: -52.923 flat angles C4'-P-C4' energy: -71.467 flat angles P-C4'-P energy: -44.070 tors. eta vs tors. theta energy: -83.014 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -1009.898243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.898243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.498243 (E_RNA) where: Base-Base interactions energy: -577.285 where: short stacking energy: -274.570 Base-Backbone interact. energy: -1.342 local terms energy: -290.871049 where: bonds (distance) C4'-P energy: -56.623 bonds (distance) P-C4' energy: -50.600 flat angles C4'-P-C4' energy: -61.309 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -86.938 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -985.362709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.362709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.162709 (E_RNA) where: Base-Base interactions energy: -572.643 where: short stacking energy: -243.466 Base-Backbone interact. energy: -0.207 local terms energy: -270.312332 where: bonds (distance) C4'-P energy: -48.566 bonds (distance) P-C4' energy: -55.019 flat angles C4'-P-C4' energy: -58.632 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -74.693 Dist. restrs. and SS energy: -142.200 (S_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: -916.672128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.672128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.472128 (E_RNA) where: Base-Base interactions energy: -498.832 where: short stacking energy: -218.534 Base-Backbone interact. energy: -0.963 local terms energy: -274.677270 where: bonds (distance) C4'-P energy: -54.850 bonds (distance) P-C4' energy: -56.575 flat angles C4'-P-C4' energy: -59.229 flat angles P-C4'-P energy: -44.139 tors. eta vs tors. theta energy: -59.884 Dist. restrs. and SS energy: -142.200 (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: 89 Temperature: 1.150000 Total energy: -840.346118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.346118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.346118 (E_RNA) where: Base-Base interactions energy: -446.821 where: short stacking energy: -210.078 Base-Backbone interact. energy: -0.190 local terms energy: -249.335145 where: bonds (distance) C4'-P energy: -48.526 bonds (distance) P-C4' energy: -59.837 flat angles C4'-P-C4' energy: -55.252 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: -144.000 (S_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: -826.108716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.108716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.708716 (E_RNA) where: Base-Base interactions energy: -466.119 where: short stacking energy: -208.382 Base-Backbone interact. energy: -0.481 local terms energy: -219.108847 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -37.973 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: -140.400 (S_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: 89 Temperature: 1.250000 Total energy: -809.456715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.456715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.856715 (E_RNA) where: Base-Base interactions energy: -438.617 where: short stacking energy: -189.674 Base-Backbone interact. energy: -2.502 local terms energy: -229.737686 where: bonds (distance) C4'-P energy: -51.104 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -54.675 flat angles P-C4'-P energy: -38.211 tors. eta vs tors. theta energy: -41.449 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -768.298540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.298540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.498540 (E_RNA) where: Base-Base interactions energy: -435.421 where: short stacking energy: -193.556 Base-Backbone interact. energy: -0.332 local terms energy: -213.745567 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -52.410 flat angles C4'-P-C4' energy: -49.366 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -759.119665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.119665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.119665 (E_RNA) where: Base-Base interactions energy: -414.325 where: short stacking energy: -174.525 Base-Backbone interact. energy: 1.206 local terms energy: -202.001256 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -55.378 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -55.173 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1039.522277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.522277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.522277 (E_RNA) where: Base-Base interactions energy: -593.667 where: short stacking energy: -277.099 Base-Backbone interact. energy: -0.704 local terms energy: -301.151168 where: bonds (distance) C4'-P energy: -63.648 bonds (distance) P-C4' energy: -62.179 flat angles C4'-P-C4' energy: -57.374 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -80.235 Dist. restrs. and SS energy: -144.000 (S_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: 90 Temperature: 0.950000 Total energy: -1060.229063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.229063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.229063 (E_RNA) where: Base-Base interactions energy: -615.364 where: short stacking energy: -280.338 Base-Backbone interact. energy: -1.124 local terms energy: -299.741345 where: bonds (distance) C4'-P energy: -55.059 bonds (distance) P-C4' energy: -56.380 flat angles C4'-P-C4' energy: -61.603 flat angles P-C4'-P energy: -44.778 tors. eta vs tors. theta energy: -81.921 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1017.365489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.365489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.165489 (E_RNA) where: Base-Base interactions energy: -584.287 where: short stacking energy: -265.526 Base-Backbone interact. energy: -0.518 local terms energy: -290.360376 where: bonds (distance) C4'-P energy: -57.343 bonds (distance) P-C4' energy: -52.202 flat angles C4'-P-C4' energy: -62.829 flat angles P-C4'-P energy: -42.385 tors. eta vs tors. theta energy: -75.601 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -985.160916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.160916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.760916 (E_RNA) where: Base-Base interactions energy: -575.015 where: short stacking energy: -245.472 Base-Backbone interact. energy: -0.250 local terms energy: -269.495433 where: bonds (distance) C4'-P energy: -49.274 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -57.377 flat angles P-C4'-P energy: -42.253 tors. eta vs tors. theta energy: -73.970 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -926.681024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.681024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.281024 (E_RNA) where: Base-Base interactions energy: -528.696 where: short stacking energy: -238.472 Base-Backbone interact. energy: 1.098 local terms energy: -258.683176 where: bonds (distance) C4'-P energy: -51.873 bonds (distance) P-C4' energy: -55.940 flat angles C4'-P-C4' energy: -58.033 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -63.317 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -835.693487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.693487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.693487 (E_RNA) where: Base-Base interactions energy: -453.030 where: short stacking energy: -199.828 Base-Backbone interact. energy: -0.510 local terms energy: -238.153444 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -52.351 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -57.368 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -837.720720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.720720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.720720 (E_RNA) where: Base-Base interactions energy: -478.239 where: short stacking energy: -210.902 Base-Backbone interact. energy: -1.861 local terms energy: -213.620410 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -54.170 Dist. restrs. and SS energy: -144.000 (S_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: -819.809698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.809698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.209698 (E_RNA) where: Base-Base interactions energy: -453.881 where: short stacking energy: -185.549 Base-Backbone interact. energy: -1.016 local terms energy: -226.312958 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -55.590 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -754.793415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.793415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.393415 (E_RNA) where: Base-Base interactions energy: -388.679 where: short stacking energy: -158.451 Base-Backbone interact. energy: 2.269 local terms energy: -227.983431 where: bonds (distance) C4'-P energy: -54.800 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -56.669 flat angles P-C4'-P energy: -40.303 tors. eta vs tors. theta energy: -29.072 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -747.543898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.543898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.343898 (E_RNA) where: Base-Base interactions energy: -419.440 where: short stacking energy: -168.681 Base-Backbone interact. energy: 0.141 local terms energy: -213.044929 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -56.730 flat angles C4'-P-C4' energy: -47.563 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -44.703 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1032.395151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.395151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.195151 (E_RNA) where: Base-Base interactions energy: -577.169 where: short stacking energy: -274.723 Base-Backbone interact. energy: -0.653 local terms energy: -312.373116 where: bonds (distance) C4'-P energy: -57.049 bonds (distance) P-C4' energy: -58.132 flat angles C4'-P-C4' energy: -68.577 flat angles P-C4'-P energy: -47.204 tors. eta vs tors. theta energy: -81.411 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1045.703476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.703476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.503476 (E_RNA) where: Base-Base interactions energy: -605.308 where: short stacking energy: -268.311 Base-Backbone interact. energy: -1.169 local terms energy: -297.026173 where: bonds (distance) C4'-P energy: -47.524 bonds (distance) P-C4' energy: -56.735 flat angles C4'-P-C4' energy: -64.296 flat angles P-C4'-P energy: -45.970 tors. eta vs tors. theta energy: -82.501 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1007.965843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.965843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.365843 (E_RNA) where: Base-Base interactions energy: -567.450 where: short stacking energy: -253.086 Base-Backbone interact. energy: -0.312 local terms energy: -301.603544 where: bonds (distance) C4'-P energy: -51.013 bonds (distance) P-C4' energy: -59.731 flat angles C4'-P-C4' energy: -68.506 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -81.465 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -989.711908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.711908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.311908 (E_RNA) where: Base-Base interactions energy: -562.678 where: short stacking energy: -248.147 Base-Backbone interact. energy: -0.011 local terms energy: -286.623680 where: bonds (distance) C4'-P energy: -50.485 bonds (distance) P-C4' energy: -59.559 flat angles C4'-P-C4' energy: -60.288 flat angles P-C4'-P energy: -43.865 tors. eta vs tors. theta energy: -72.426 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -918.625221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.625221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.225221 (E_RNA) where: Base-Base interactions energy: -528.952 where: short stacking energy: -224.638 Base-Backbone interact. energy: -0.514 local terms energy: -248.758846 where: bonds (distance) C4'-P energy: -50.262 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -59.038 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -61.164 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -870.159370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.159370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.159370 (E_RNA) where: Base-Base interactions energy: -470.630 where: short stacking energy: -197.394 Base-Backbone interact. energy: -0.807 local terms energy: -254.722302 where: bonds (distance) C4'-P energy: -53.015 bonds (distance) P-C4' energy: -60.880 flat angles C4'-P-C4' energy: -56.014 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: -144.000 (S_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: 91 Temperature: 1.200000 Total energy: -827.737336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.737336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.937336 (E_RNA) where: Base-Base interactions energy: -447.258 where: short stacking energy: -195.108 Base-Backbone interact. energy: -0.437 local terms energy: -243.242962 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -48.471 flat angles C4'-P-C4' energy: -65.823 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -54.076 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -795.250167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.250167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.850167 (E_RNA) where: Base-Base interactions energy: -431.715 where: short stacking energy: -184.440 Base-Backbone interact. energy: 3.868 local terms energy: -227.003803 where: bonds (distance) C4'-P energy: -46.127 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -46.442 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -764.774480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.774480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.974480 (E_RNA) where: Base-Base interactions energy: -420.711 where: short stacking energy: -156.779 Base-Backbone interact. energy: 8.548 local terms energy: -215.811569 where: bonds (distance) C4'-P energy: -49.754 bonds (distance) P-C4' energy: -51.182 flat angles C4'-P-C4' energy: -49.969 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -713.607391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.607391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.407391 (E_RNA) where: Base-Base interactions energy: -403.076 where: short stacking energy: -168.982 Base-Backbone interact. energy: 1.504 local terms energy: -196.835462 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: -115.200 (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: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1062.422477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.422477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.622477 (E_RNA) where: Base-Base interactions energy: -630.143 where: short stacking energy: -281.983 Base-Backbone interact. energy: -1.174 local terms energy: -294.304859 where: bonds (distance) C4'-P energy: -53.239 bonds (distance) P-C4' energy: -55.170 flat angles C4'-P-C4' energy: -57.234 flat angles P-C4'-P energy: -46.549 tors. eta vs tors. theta energy: -82.113 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1037.314381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.314381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.914381 (E_RNA) where: Base-Base interactions energy: -601.767 where: short stacking energy: -282.514 Base-Backbone interact. energy: -0.792 local terms energy: -294.355252 where: bonds (distance) C4'-P energy: -51.394 bonds (distance) P-C4' energy: -52.968 flat angles C4'-P-C4' energy: -64.753 flat angles P-C4'-P energy: -42.440 tors. eta vs tors. theta energy: -82.801 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1009.531481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.531481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.131481 (E_RNA) where: Base-Base interactions energy: -579.915 where: short stacking energy: -250.253 Base-Backbone interact. energy: -0.443 local terms energy: -288.774000 where: bonds (distance) C4'-P energy: -52.691 bonds (distance) P-C4' energy: -60.065 flat angles C4'-P-C4' energy: -58.097 flat angles P-C4'-P energy: -41.476 tors. eta vs tors. theta energy: -76.444 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -979.669172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.669172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.469172 (E_RNA) where: Base-Base interactions energy: -555.027 where: short stacking energy: -233.395 Base-Backbone interact. energy: 1.498 local terms energy: -283.940526 where: bonds (distance) C4'-P energy: -57.578 bonds (distance) P-C4' energy: -53.558 flat angles C4'-P-C4' energy: -62.100 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -75.738 Dist. restrs. and SS energy: -142.200 (S_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: -913.844659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.844659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.844659 (E_RNA) where: Base-Base interactions energy: -518.382 where: short stacking energy: -212.017 Base-Backbone interact. energy: -0.956 local terms energy: -250.506318 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -55.992 flat angles C4'-P-C4' energy: -56.867 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -58.022 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -837.032893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.032893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.632893 (E_RNA) where: Base-Base interactions energy: -442.369 where: short stacking energy: -204.830 Base-Backbone interact. energy: -1.262 local terms energy: -253.002478 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -52.748 flat angles C4'-P-C4' energy: -56.046 flat angles P-C4'-P energy: -45.879 tors. eta vs tors. theta energy: -54.880 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -826.306313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.306313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.306313 (E_RNA) where: Base-Base interactions energy: -446.783 where: short stacking energy: -195.596 Base-Backbone interact. energy: -0.081 local terms energy: -235.442747 where: bonds (distance) C4'-P energy: -53.361 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -56.518 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -796.414208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.414208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.014208 (E_RNA) where: Base-Base interactions energy: -411.977 where: short stacking energy: -172.059 Base-Backbone interact. energy: 0.052 local terms energy: -244.089066 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -47.015 flat angles C4'-P-C4' energy: -60.077 flat angles P-C4'-P energy: -41.834 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -777.152407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.152407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.552407 (E_RNA) where: Base-Base interactions energy: -431.138 where: short stacking energy: -173.777 Base-Backbone interact. energy: -0.751 local terms energy: -206.663634 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -47.998 flat angles C4'-P-C4' energy: -46.497 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -751.663817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.663817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.663817 (E_RNA) where: Base-Base interactions energy: -418.265 where: short stacking energy: -178.053 Base-Backbone interact. energy: -0.648 local terms energy: -215.751506 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -56.126 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: -117.000 (S_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: 93 Temperature: 0.900000 Total energy: -1078.303843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.303843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.103843 (E_RNA) where: Base-Base interactions energy: -622.451 where: short stacking energy: -283.903 Base-Backbone interact. energy: -1.356 local terms energy: -312.297131 where: bonds (distance) C4'-P energy: -56.892 bonds (distance) P-C4' energy: -56.038 flat angles C4'-P-C4' energy: -68.969 flat angles P-C4'-P energy: -40.981 tors. eta vs tors. theta energy: -89.418 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1033.965421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.965421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.765421 (E_RNA) where: Base-Base interactions energy: -613.842 where: short stacking energy: -278.916 Base-Backbone interact. energy: -0.615 local terms energy: -277.309137 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -53.098 flat angles C4'-P-C4' energy: -63.314 flat angles P-C4'-P energy: -41.075 tors. eta vs tors. theta energy: -74.575 Dist. restrs. and SS energy: -142.200 (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: 93 Temperature: 1.000000 Total energy: -998.689869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.689869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.689869 (E_RNA) where: Base-Base interactions energy: -577.309 where: short stacking energy: -246.002 Base-Backbone interact. energy: -0.292 local terms energy: -277.089473 where: bonds (distance) C4'-P energy: -55.719 bonds (distance) P-C4' energy: -53.159 flat angles C4'-P-C4' energy: -58.389 flat angles P-C4'-P energy: -44.656 tors. eta vs tors. theta energy: -65.167 Dist. restrs. and SS energy: -144.000 (S_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: 93 Temperature: 1.050000 Total energy: -987.729929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.729929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.529929 (E_RNA) where: Base-Base interactions energy: -556.205 where: short stacking energy: -246.028 Base-Backbone interact. energy: -0.125 local terms energy: -289.200430 where: bonds (distance) C4'-P energy: -54.163 bonds (distance) P-C4' energy: -52.789 flat angles C4'-P-C4' energy: -63.111 flat angles P-C4'-P energy: -40.593 tors. eta vs tors. theta energy: -78.543 Dist. restrs. and SS energy: -142.200 (S_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: -900.845571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.845571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.845571 (E_RNA) where: Base-Base interactions energy: -504.179 where: short stacking energy: -224.329 Base-Backbone interact. energy: -1.084 local terms energy: -251.582452 where: bonds (distance) C4'-P energy: -57.102 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -63.729 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -830.309063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.309063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.709063 (E_RNA) where: Base-Base interactions energy: -446.828 where: short stacking energy: -207.116 Base-Backbone interact. energy: 1.266 local terms energy: -246.146658 where: bonds (distance) C4'-P energy: -54.519 bonds (distance) P-C4' energy: -51.738 flat angles C4'-P-C4' energy: -57.833 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -825.422296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.422296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.222296 (E_RNA) where: Base-Base interactions energy: -445.213 where: short stacking energy: -195.599 Base-Backbone interact. energy: 0.650 local terms energy: -238.659445 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -59.977 flat angles P-C4'-P energy: -42.930 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: -142.200 (S_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: 93 Temperature: 1.250000 Total energy: -803.344966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.344966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.144966 (E_RNA) where: Base-Base interactions energy: -443.634 where: short stacking energy: -171.148 Base-Backbone interact. energy: -0.617 local terms energy: -225.893927 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -55.954 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -40.176 tors. eta vs tors. theta energy: -40.905 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -760.890289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.890289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.690289 (E_RNA) where: Base-Base interactions energy: -412.255 where: short stacking energy: -178.499 Base-Backbone interact. energy: 0.494 local terms energy: -206.929291 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -728.906243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.906243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.306243 (E_RNA) where: Base-Base interactions energy: -410.613 where: short stacking energy: -171.208 Base-Backbone interact. energy: -0.204 local terms energy: -197.489320 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -48.761 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1072.452598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.452598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.452598 (E_RNA) where: Base-Base interactions energy: -609.048 where: short stacking energy: -276.569 Base-Backbone interact. energy: -1.807 local terms energy: -317.597945 where: bonds (distance) C4'-P energy: -58.037 bonds (distance) P-C4' energy: -64.975 flat angles C4'-P-C4' energy: -66.285 flat angles P-C4'-P energy: -46.186 tors. eta vs tors. theta energy: -82.115 Dist. restrs. and SS energy: -144.000 (S_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: 94 Temperature: 0.950000 Total energy: -1020.800326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.800326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.600326 (E_RNA) where: Base-Base interactions energy: -604.440 where: short stacking energy: -274.319 Base-Backbone interact. energy: 0.994 local terms energy: -275.155101 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -53.602 flat angles C4'-P-C4' energy: -63.994 flat angles P-C4'-P energy: -37.172 tors. eta vs tors. theta energy: -81.459 Dist. restrs. and SS energy: -142.200 (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: 94 Temperature: 1.000000 Total energy: -1006.432660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.432660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.432660 (E_RNA) where: Base-Base interactions energy: -578.092 where: short stacking energy: -266.996 Base-Backbone interact. energy: -1.838 local terms energy: -282.502242 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -55.378 flat angles C4'-P-C4' energy: -61.212 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -87.220 Dist. restrs. and SS energy: -144.000 (S_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: 94 Temperature: 1.050000 Total energy: -989.849926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.849926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.849926 (E_RNA) where: Base-Base interactions energy: -563.137 where: short stacking energy: -260.943 Base-Backbone interact. energy: -0.799 local terms energy: -281.913407 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -44.574 flat angles C4'-P-C4' energy: -65.564 flat angles P-C4'-P energy: -45.703 tors. eta vs tors. theta energy: -78.118 Dist. restrs. and SS energy: -144.000 (S_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: -898.629792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.629792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.629792 (E_RNA) where: Base-Base interactions energy: -502.158 where: short stacking energy: -226.834 Base-Backbone interact. energy: 1.085 local terms energy: -253.557494 where: bonds (distance) C4'-P energy: -47.241 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -65.314 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -61.183 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -844.934005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.934005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.734005 (E_RNA) where: Base-Base interactions energy: -444.616 where: short stacking energy: -204.559 Base-Backbone interact. energy: -0.593 local terms energy: -257.525272 where: bonds (distance) C4'-P energy: -51.996 bonds (distance) P-C4' energy: -53.671 flat angles C4'-P-C4' energy: -60.417 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -56.723 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -817.321816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.321816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.921816 (E_RNA) where: Base-Base interactions energy: -446.600 where: short stacking energy: -198.843 Base-Backbone interact. energy: 0.455 local terms energy: -230.776626 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -53.423 flat angles C4'-P-C4' energy: -61.794 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -786.252862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.252862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.652862 (E_RNA) where: Base-Base interactions energy: -422.710 where: short stacking energy: -189.517 Base-Backbone interact. energy: -0.685 local terms energy: -224.257317 where: bonds (distance) C4'-P energy: -35.366 bonds (distance) P-C4' energy: -57.225 flat angles C4'-P-C4' energy: -49.458 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -798.271771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.271771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.671771 (E_RNA) where: Base-Base interactions energy: -415.540 where: short stacking energy: -179.281 Base-Backbone interact. energy: -1.447 local terms energy: -242.684578 where: bonds (distance) C4'-P energy: -53.918 bonds (distance) P-C4' energy: -49.457 flat angles C4'-P-C4' energy: -58.693 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -751.059164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.059164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.259164 (E_RNA) where: Base-Base interactions energy: -402.363 where: short stacking energy: -157.784 Base-Backbone interact. energy: -1.645 local terms energy: -228.251510 where: bonds (distance) C4'-P energy: -50.297 bonds (distance) P-C4' energy: -50.923 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -41.236 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: -118.800 (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: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1073.023786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.023786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.623786 (E_RNA) where: Base-Base interactions energy: -604.722 where: short stacking energy: -286.298 Base-Backbone interact. energy: -1.005 local terms energy: -326.896883 where: bonds (distance) C4'-P energy: -59.921 bonds (distance) P-C4' energy: -64.177 flat angles C4'-P-C4' energy: -69.421 flat angles P-C4'-P energy: -48.057 tors. eta vs tors. theta energy: -85.321 Dist. restrs. and SS energy: -140.400 (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: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1028.568368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.568368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.368368 (E_RNA) where: Base-Base interactions energy: -588.926 where: short stacking energy: -259.639 Base-Backbone interact. energy: -0.445 local terms energy: -296.997612 where: bonds (distance) C4'-P energy: -51.230 bonds (distance) P-C4' energy: -62.763 flat angles C4'-P-C4' energy: -61.471 flat angles P-C4'-P energy: -43.028 tors. eta vs tors. theta energy: -78.506 Dist. restrs. and SS energy: -142.200 (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: 95 Temperature: 1.000000 Total energy: -1014.395806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.395806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.995806 (E_RNA) where: Base-Base interactions energy: -566.142 where: short stacking energy: -256.448 Base-Backbone interact. energy: -0.792 local terms energy: -307.061004 where: bonds (distance) C4'-P energy: -66.281 bonds (distance) P-C4' energy: -57.791 flat angles C4'-P-C4' energy: -63.992 flat angles P-C4'-P energy: -41.813 tors. eta vs tors. theta energy: -77.185 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1002.109680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.109680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.909680 (E_RNA) where: Base-Base interactions energy: -566.655 where: short stacking energy: -255.724 Base-Backbone interact. energy: -0.904 local terms energy: -292.350800 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -57.806 flat angles C4'-P-C4' energy: -58.505 flat angles P-C4'-P energy: -46.197 tors. eta vs tors. theta energy: -83.581 Dist. restrs. and SS energy: -142.200 (S_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: 95 Temperature: 1.100000 Total energy: -890.477925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.477925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.477925 (E_RNA) where: Base-Base interactions energy: -507.475 where: short stacking energy: -238.684 Base-Backbone interact. energy: -0.776 local terms energy: -238.227493 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -53.578 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -69.873 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -852.185496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.185496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.985496 (E_RNA) where: Base-Base interactions energy: -475.683 where: short stacking energy: -203.191 Base-Backbone interact. energy: -0.241 local terms energy: -234.060667 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -52.744 flat angles C4'-P-C4' energy: -57.757 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -796.900702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.900702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.500702 (E_RNA) where: Base-Base interactions energy: -427.156 where: short stacking energy: -187.326 Base-Backbone interact. energy: -2.004 local terms energy: -227.340933 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -54.287 flat angles C4'-P-C4' energy: -56.398 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -793.034940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.034940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.634940 (E_RNA) where: Base-Base interactions energy: -448.171 where: short stacking energy: -199.050 Base-Backbone interact. energy: -0.146 local terms energy: -204.317951 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -52.105 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -54.256 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -804.290338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.290338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.690338 (E_RNA) where: Base-Base interactions energy: -441.394 where: short stacking energy: -200.878 Base-Backbone interact. energy: 0.470 local terms energy: -224.766547 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -49.682 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -58.224 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -748.041666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.041666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.241666 (E_RNA) where: Base-Base interactions energy: -417.302 where: short stacking energy: -187.344 Base-Backbone interact. energy: 0.355 local terms energy: -212.294707 where: bonds (distance) C4'-P energy: -48.759 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: -118.800 (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: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1091.677855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.677855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.477855 (E_RNA) where: Base-Base interactions energy: -635.274 where: short stacking energy: -305.709 Base-Backbone interact. energy: -0.351 local terms energy: -313.852618 where: bonds (distance) C4'-P energy: -54.345 bonds (distance) P-C4' energy: -60.293 flat angles C4'-P-C4' energy: -65.638 flat angles P-C4'-P energy: -46.299 tors. eta vs tors. theta energy: -87.278 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1011.274702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.274702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.074702 (E_RNA) where: Base-Base interactions energy: -583.636 where: short stacking energy: -263.985 Base-Backbone interact. energy: 0.158 local terms energy: -285.596201 where: bonds (distance) C4'-P energy: -62.101 bonds (distance) P-C4' energy: -60.742 flat angles C4'-P-C4' energy: -64.106 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -70.167 Dist. restrs. and SS energy: -142.200 (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: 96 Temperature: 1.000000 Total energy: -994.358627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.358627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.758627 (E_RNA) where: Base-Base interactions energy: -574.716 where: short stacking energy: -268.186 Base-Backbone interact. energy: -0.387 local terms energy: -280.655510 where: bonds (distance) C4'-P energy: -53.773 bonds (distance) P-C4' energy: -51.752 flat angles C4'-P-C4' energy: -63.938 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -78.591 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -979.512102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.512102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.512102 (E_RNA) where: Base-Base interactions energy: -536.797 where: short stacking energy: -250.243 Base-Backbone interact. energy: -0.033 local terms energy: -298.681486 where: bonds (distance) C4'-P energy: -54.107 bonds (distance) P-C4' energy: -62.032 flat angles C4'-P-C4' energy: -61.528 flat angles P-C4'-P energy: -42.776 tors. eta vs tors. theta energy: -78.238 Dist. restrs. and SS energy: -144.000 (S_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: 96 Temperature: 1.100000 Total energy: -882.191759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.191759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.191759 (E_RNA) where: Base-Base interactions energy: -493.594 where: short stacking energy: -207.911 Base-Backbone interact. energy: -0.196 local terms energy: -244.402031 where: bonds (distance) C4'-P energy: -51.081 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -56.471 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -59.580 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -851.606735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.606735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.606735 (E_RNA) where: Base-Base interactions energy: -458.273 where: short stacking energy: -209.701 Base-Backbone interact. energy: 0.417 local terms energy: -249.751225 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -55.208 flat angles C4'-P-C4' energy: -61.485 flat angles P-C4'-P energy: -36.701 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -800.785675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.785675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.385675 (E_RNA) where: Base-Base interactions energy: -419.161 where: short stacking energy: -176.570 Base-Backbone interact. energy: -1.131 local terms energy: -240.093056 where: bonds (distance) C4'-P energy: -50.552 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -59.560 flat angles P-C4'-P energy: -41.989 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -777.822808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.822808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.822808 (E_RNA) where: Base-Base interactions energy: -413.326 where: short stacking energy: -156.220 Base-Backbone interact. energy: 0.835 local terms energy: -221.331230 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -56.171 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: -144.000 (S_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: 96 Temperature: 1.300000 Total energy: -794.387573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.387573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.187573 (E_RNA) where: Base-Base interactions energy: -421.125 where: short stacking energy: -175.262 Base-Backbone interact. energy: -0.144 local terms energy: -230.919106 where: bonds (distance) C4'-P energy: -56.189 bonds (distance) P-C4' energy: -56.534 flat angles C4'-P-C4' energy: -51.386 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -44.241 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -722.915992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.915992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.315992 (E_RNA) where: Base-Base interactions energy: -385.523 where: short stacking energy: -156.122 Base-Backbone interact. energy: 0.376 local terms energy: -217.169292 where: bonds (distance) C4'-P energy: -56.688 bonds (distance) P-C4' energy: -51.559 flat angles C4'-P-C4' energy: -41.339 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -42.811 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1082.380721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.380721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.180721 (E_RNA) where: Base-Base interactions energy: -623.339 where: short stacking energy: -283.311 Base-Backbone interact. energy: -0.907 local terms energy: -315.934453 where: bonds (distance) C4'-P energy: -57.708 bonds (distance) P-C4' energy: -57.491 flat angles C4'-P-C4' energy: -67.187 flat angles P-C4'-P energy: -45.757 tors. eta vs tors. theta energy: -87.791 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1028.249326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.249326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.049326 (E_RNA) where: Base-Base interactions energy: -595.771 where: short stacking energy: -263.027 Base-Backbone interact. energy: 0.958 local terms energy: -291.236491 where: bonds (distance) C4'-P energy: -52.856 bonds (distance) P-C4' energy: -48.911 flat angles C4'-P-C4' energy: -67.300 flat angles P-C4'-P energy: -48.476 tors. eta vs tors. theta energy: -73.693 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -989.116561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.116561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.116561 (E_RNA) where: Base-Base interactions energy: -562.121 where: short stacking energy: -259.817 Base-Backbone interact. energy: -1.406 local terms energy: -281.589170 where: bonds (distance) C4'-P energy: -52.332 bonds (distance) P-C4' energy: -54.750 flat angles C4'-P-C4' energy: -56.731 flat angles P-C4'-P energy: -41.184 tors. eta vs tors. theta energy: -76.591 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -999.732658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.732658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.532658 (E_RNA) where: Base-Base interactions energy: -567.143 where: short stacking energy: -231.130 Base-Backbone interact. energy: -0.676 local terms energy: -289.712875 where: bonds (distance) C4'-P energy: -58.121 bonds (distance) P-C4' energy: -54.536 flat angles C4'-P-C4' energy: -62.545 flat angles P-C4'-P energy: -39.272 tors. eta vs tors. theta energy: -75.239 Dist. restrs. and SS energy: -142.200 (S_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: 97 Temperature: 1.100000 Total energy: -915.412800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.412800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.212800 (E_RNA) where: Base-Base interactions energy: -512.979 where: short stacking energy: -231.099 Base-Backbone interact. energy: 4.303 local terms energy: -264.536506 where: bonds (distance) C4'-P energy: -61.653 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -67.425 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -59.340 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -827.523385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.523385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.323385 (E_RNA) where: Base-Base interactions energy: -453.974 where: short stacking energy: -198.188 Base-Backbone interact. energy: 0.294 local terms energy: -231.643034 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -49.663 flat angles C4'-P-C4' energy: -59.387 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -822.623646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.623646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.023646 (E_RNA) where: Base-Base interactions energy: -448.280 where: short stacking energy: -194.449 Base-Backbone interact. energy: 0.161 local terms energy: -235.904346 where: bonds (distance) C4'-P energy: -47.176 bonds (distance) P-C4' energy: -50.426 flat angles C4'-P-C4' energy: -54.373 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -53.064 Dist. restrs. and SS energy: -138.600 (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: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -809.042134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.042134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.642134 (E_RNA) where: Base-Base interactions energy: -449.608 where: short stacking energy: -196.569 Base-Backbone interact. energy: -0.557 local terms energy: -218.476764 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -49.592 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -780.968666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.968666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.568666 (E_RNA) where: Base-Base interactions energy: -424.140 where: short stacking energy: -174.161 Base-Backbone interact. energy: 1.372 local terms energy: -217.800927 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -41.810 tors. eta vs tors. theta energy: -52.325 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -764.001856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.001856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.401856 (E_RNA) where: Base-Base interactions energy: -417.496 where: short stacking energy: -171.581 Base-Backbone interact. energy: -0.376 local terms energy: -225.529421 where: bonds (distance) C4'-P energy: -34.890 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -61.978 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -55.268 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1047.597938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.597938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.397938 (E_RNA) where: Base-Base interactions energy: -598.643 where: short stacking energy: -278.769 Base-Backbone interact. energy: -0.385 local terms energy: -306.369361 where: bonds (distance) C4'-P energy: -57.286 bonds (distance) P-C4' energy: -59.266 flat angles C4'-P-C4' energy: -70.492 flat angles P-C4'-P energy: -39.768 tors. eta vs tors. theta energy: -79.557 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1056.635974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.635974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.235974 (E_RNA) where: Base-Base interactions energy: -618.965 where: short stacking energy: -279.092 Base-Backbone interact. energy: -0.385 local terms energy: -296.886263 where: bonds (distance) C4'-P energy: -52.306 bonds (distance) P-C4' energy: -58.664 flat angles C4'-P-C4' energy: -59.467 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -84.913 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -975.582145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.582145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.582144 (E_RNA) where: Base-Base interactions energy: -565.426 where: short stacking energy: -242.984 Base-Backbone interact. energy: -0.539 local terms energy: -265.617321 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -55.598 flat angles C4'-P-C4' energy: -56.929 flat angles P-C4'-P energy: -46.698 tors. eta vs tors. theta energy: -60.669 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -983.052461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.052461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.652461 (E_RNA) where: Base-Base interactions energy: -557.499 where: short stacking energy: -256.386 Base-Backbone interact. energy: 1.341 local terms energy: -286.494782 where: bonds (distance) C4'-P energy: -52.868 bonds (distance) P-C4' energy: -54.169 flat angles C4'-P-C4' energy: -58.317 flat angles P-C4'-P energy: -52.419 tors. eta vs tors. theta energy: -68.723 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -892.339769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.339769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.339769 (E_RNA) where: Base-Base interactions energy: -495.448 where: short stacking energy: -211.299 Base-Backbone interact. energy: -0.340 local terms energy: -252.551702 where: bonds (distance) C4'-P energy: -51.484 bonds (distance) P-C4' energy: -55.943 flat angles C4'-P-C4' energy: -55.411 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -56.960 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -827.782846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.782846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.182846 (E_RNA) where: Base-Base interactions energy: -451.991 where: short stacking energy: -200.487 Base-Backbone interact. energy: -0.590 local terms energy: -236.602003 where: bonds (distance) C4'-P energy: -51.527 bonds (distance) P-C4' energy: -55.709 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -53.508 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -825.315602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.315602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.315602 (E_RNA) where: Base-Base interactions energy: -467.292 where: short stacking energy: -197.249 Base-Backbone interact. energy: -1.132 local terms energy: -212.891907 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -46.010 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -803.654774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.654774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.454774 (E_RNA) where: Base-Base interactions energy: -429.732 where: short stacking energy: -191.460 Base-Backbone interact. energy: -1.354 local terms energy: -230.369230 where: bonds (distance) C4'-P energy: -53.358 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -45.668 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -774.631372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.631372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.431372 (E_RNA) where: Base-Base interactions energy: -407.662 where: short stacking energy: -176.858 Base-Backbone interact. energy: 1.434 local terms energy: -226.204121 where: bonds (distance) C4'-P energy: -48.930 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -738.812611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.812611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.012611 (E_RNA) where: Base-Base interactions energy: -412.080 where: short stacking energy: -178.921 Base-Backbone interact. energy: -1.132 local terms energy: -206.801068 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -57.577 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -34.512 Dist. restrs. and SS energy: -118.800 (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: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1064.615889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.615889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.415889 (E_RNA) where: Base-Base interactions energy: -611.072 where: short stacking energy: -284.701 Base-Backbone interact. energy: 0.719 local terms energy: -312.063248 where: bonds (distance) C4'-P energy: -61.082 bonds (distance) P-C4' energy: -54.311 flat angles C4'-P-C4' energy: -62.799 flat angles P-C4'-P energy: -52.959 tors. eta vs tors. theta energy: -80.912 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1061.879785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.879785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.479785 (E_RNA) where: Base-Base interactions energy: -624.161 where: short stacking energy: -278.883 Base-Backbone interact. energy: -1.161 local terms energy: -296.157902 where: bonds (distance) C4'-P energy: -53.147 bonds (distance) P-C4' energy: -55.458 flat angles C4'-P-C4' energy: -67.979 flat angles P-C4'-P energy: -40.927 tors. eta vs tors. theta energy: -78.646 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -972.900055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.900055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.900055 (E_RNA) where: Base-Base interactions energy: -552.744 where: short stacking energy: -238.308 Base-Backbone interact. energy: -0.404 local terms energy: -275.752078 where: bonds (distance) C4'-P energy: -53.827 bonds (distance) P-C4' energy: -53.290 flat angles C4'-P-C4' energy: -57.800 flat angles P-C4'-P energy: -44.819 tors. eta vs tors. theta energy: -66.017 Dist. restrs. and SS energy: -144.000 (S_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: 99 Temperature: 1.050000 Total energy: -992.780357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.780357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.580357 (E_RNA) where: Base-Base interactions energy: -562.795 where: short stacking energy: -250.835 Base-Backbone interact. energy: -1.191 local terms energy: -286.594421 where: bonds (distance) C4'-P energy: -52.631 bonds (distance) P-C4' energy: -51.718 flat angles C4'-P-C4' energy: -62.642 flat angles P-C4'-P energy: -41.159 tors. eta vs tors. theta energy: -78.444 Dist. restrs. and SS energy: -142.200 (S_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: -907.924844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.924844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.524844 (E_RNA) where: Base-Base interactions energy: -491.982 where: short stacking energy: -213.409 Base-Backbone interact. energy: -0.710 local terms energy: -274.833581 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -55.076 flat angles C4'-P-C4' energy: -56.299 flat angles P-C4'-P energy: -43.336 tors. eta vs tors. theta energy: -69.062 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -855.953534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.953534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.553534 (E_RNA) where: Base-Base interactions energy: -465.131 where: short stacking energy: -187.343 Base-Backbone interact. energy: 0.402 local terms energy: -250.824500 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -54.038 flat angles C4'-P-C4' energy: -61.474 flat angles P-C4'-P energy: -46.000 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -822.405374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.405374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.405374 (E_RNA) where: Base-Base interactions energy: -436.310 where: short stacking energy: -189.034 Base-Backbone interact. energy: -2.207 local terms energy: -239.888447 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -54.628 flat angles C4'-P-C4' energy: -59.075 flat angles P-C4'-P energy: -44.057 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: -144.000 (S_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: 99 Temperature: 1.250000 Total energy: -804.506037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.506037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.706037 (E_RNA) where: Base-Base interactions energy: -436.662 where: short stacking energy: -184.156 Base-Backbone interact. energy: -1.965 local terms energy: -229.078872 where: bonds (distance) C4'-P energy: -47.581 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -48.476 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -54.442 Dist. restrs. and SS energy: -136.800 (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: 99 Temperature: 1.300000 Total energy: -779.439317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.439317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.439317 (E_RNA) where: Base-Base interactions energy: -424.981 where: short stacking energy: -192.235 Base-Backbone interact. energy: -0.718 local terms energy: -218.740618 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -49.522 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: -135.000 (S_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: 99 Temperature: 1.350000 Total energy: -751.523744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.523744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.723744 (E_RNA) where: Base-Base interactions energy: -416.336 where: short stacking energy: -179.772 Base-Backbone interact. energy: -0.137 local terms energy: -216.250829 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -55.228 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: -118.800 (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: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1070.218535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.218535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.218535 (E_RNA) where: Base-Base interactions energy: -631.990 where: short stacking energy: -265.232 Base-Backbone interact. energy: -0.624 local terms energy: -293.604853 where: bonds (distance) C4'-P energy: -60.587 bonds (distance) P-C4' energy: -54.262 flat angles C4'-P-C4' energy: -65.009 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -82.510 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -1031.328475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.328475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.128475 (E_RNA) where: Base-Base interactions energy: -592.852 where: short stacking energy: -273.899 Base-Backbone interact. energy: -0.505 local terms energy: -295.771935 where: bonds (distance) C4'-P energy: -59.488 bonds (distance) P-C4' energy: -50.668 flat angles C4'-P-C4' energy: -61.913 flat angles P-C4'-P energy: -40.591 tors. eta vs tors. theta energy: -83.112 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -998.125390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.125390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.125390 (E_RNA) where: Base-Base interactions energy: -566.505 where: short stacking energy: -246.722 Base-Backbone interact. energy: 1.894 local terms energy: -289.514800 where: bonds (distance) C4'-P energy: -61.439 bonds (distance) P-C4' energy: -50.492 flat angles C4'-P-C4' energy: -59.941 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -78.226 Dist. restrs. and SS energy: -144.000 (S_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: 100 Temperature: 1.050000 Total energy: -987.620965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.620965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.620965 (E_RNA) where: Base-Base interactions energy: -550.495 where: short stacking energy: -246.606 Base-Backbone interact. energy: 0.257 local terms energy: -293.382058 where: bonds (distance) C4'-P energy: -57.072 bonds (distance) P-C4' energy: -59.878 flat angles C4'-P-C4' energy: -60.837 flat angles P-C4'-P energy: -39.057 tors. eta vs tors. theta energy: -76.537 Dist. restrs. and SS energy: -144.000 (S_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: 100 Temperature: 1.100000 Total energy: -855.556058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.556058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.356058 (E_RNA) where: Base-Base interactions energy: -459.913 where: short stacking energy: -168.836 Base-Backbone interact. energy: -0.849 local terms energy: -252.594009 where: bonds (distance) C4'-P energy: -49.602 bonds (distance) P-C4' energy: -60.986 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -875.679792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.679792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.479792 (E_RNA) where: Base-Base interactions energy: -472.239 where: short stacking energy: -198.632 Base-Backbone interact. energy: 0.166 local terms energy: -261.407328 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -59.432 flat angles C4'-P-C4' energy: -62.181 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -55.074 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -857.867082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.867082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.467082 (E_RNA) where: Base-Base interactions energy: -479.551 where: short stacking energy: -195.625 Base-Backbone interact. energy: -1.675 local terms energy: -236.241339 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -50.362 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -59.231 Dist. restrs. and SS energy: -140.400 (S_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: 100 Temperature: 1.250000 Total energy: -842.041786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.041786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.041786 (E_RNA) where: Base-Base interactions energy: -454.689 where: short stacking energy: -201.544 Base-Backbone interact. energy: 0.192 local terms energy: -252.544495 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -57.459 flat angles C4'-P-C4' energy: -58.379 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -58.134 Dist. restrs. and SS energy: -135.000 (S_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: 100 Temperature: 1.300000 Total energy: -768.824354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.824354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.224354 (E_RNA) where: Base-Base interactions energy: -439.144 where: short stacking energy: -194.081 Base-Backbone interact. energy: 0.234 local terms energy: -218.314409 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -59.430 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -41.786 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -788.795429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.795429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.395429 (E_RNA) where: Base-Base interactions energy: -427.979 where: short stacking energy: -164.499 Base-Backbone interact. energy: -0.909 local terms energy: -219.506606 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -55.724 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1071.122929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.122929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.122929 (E_RNA) where: Base-Base interactions energy: -634.257 where: short stacking energy: -296.595 Base-Backbone interact. energy: -1.410 local terms energy: -291.455837 where: bonds (distance) C4'-P energy: -53.384 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -61.630 flat angles P-C4'-P energy: -47.755 tors. eta vs tors. theta energy: -85.297 Dist. restrs. and SS energy: -144.000 (S_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: 101 Temperature: 0.950000 Total energy: -1009.839173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.839173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.639173 (E_RNA) where: Base-Base interactions energy: -583.593 where: short stacking energy: -272.551 Base-Backbone interact. energy: -1.976 local terms energy: -282.070188 where: bonds (distance) C4'-P energy: -60.072 bonds (distance) P-C4' energy: -53.101 flat angles C4'-P-C4' energy: -59.670 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -78.263 Dist. restrs. and SS energy: -142.200 (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: 101 Temperature: 1.000000 Total energy: -1039.508542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.508542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.508542 (E_RNA) where: Base-Base interactions energy: -602.035 where: short stacking energy: -268.507 Base-Backbone interact. energy: 0.405 local terms energy: -293.877768 where: bonds (distance) C4'-P energy: -51.384 bonds (distance) P-C4' energy: -50.140 flat angles C4'-P-C4' energy: -63.866 flat angles P-C4'-P energy: -46.338 tors. eta vs tors. theta energy: -82.150 Dist. restrs. and SS energy: -144.000 (S_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: 101 Temperature: 1.050000 Total energy: -966.206368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.206368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.806368 (E_RNA) where: Base-Base interactions energy: -542.099 where: short stacking energy: -247.306 Base-Backbone interact. energy: -0.824 local terms energy: -282.882948 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -53.959 flat angles C4'-P-C4' energy: -60.288 flat angles P-C4'-P energy: -48.269 tors. eta vs tors. theta energy: -70.630 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -873.778831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.778831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.178831 (E_RNA) where: Base-Base interactions energy: -473.971 where: short stacking energy: -219.692 Base-Backbone interact. energy: 0.167 local terms energy: -261.374632 where: bonds (distance) C4'-P energy: -51.280 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -54.029 flat angles P-C4'-P energy: -40.617 tors. eta vs tors. theta energy: -66.679 Dist. restrs. and SS energy: -138.600 (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: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -871.910138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.910138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.710138 (E_RNA) where: Base-Base interactions energy: -467.654 where: short stacking energy: -198.901 Base-Backbone interact. energy: -1.353 local terms energy: -260.703458 where: bonds (distance) C4'-P energy: -54.989 bonds (distance) P-C4' energy: -57.414 flat angles C4'-P-C4' energy: -51.715 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -65.992 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -841.398895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.398895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.198895 (E_RNA) where: Base-Base interactions energy: -491.058 where: short stacking energy: -199.603 Base-Backbone interact. energy: -0.716 local terms energy: -207.424590 where: bonds (distance) C4'-P energy: -50.614 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: -142.200 (S_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: -841.739978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.739978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.339978 (E_RNA) where: Base-Base interactions energy: -461.662 where: short stacking energy: -208.280 Base-Backbone interact. energy: 1.544 local terms energy: -241.222371 where: bonds (distance) C4'-P energy: -51.596 bonds (distance) P-C4' energy: -56.406 flat angles C4'-P-C4' energy: -49.564 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -779.853191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.853191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.853191 (E_RNA) where: Base-Base interactions energy: -442.061 where: short stacking energy: -195.405 Base-Backbone interact. energy: -0.882 local terms energy: -219.909683 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -57.744 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: -117.000 (S_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: 101 Temperature: 1.350000 Total energy: -768.754673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.754673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.954673 (E_RNA) where: Base-Base interactions energy: -414.348 where: short stacking energy: -170.205 Base-Backbone interact. energy: -0.249 local terms energy: -217.358150 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -50.572 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1084.208606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.208606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.208606 (E_RNA) where: Base-Base interactions energy: -627.291 where: short stacking energy: -300.994 Base-Backbone interact. energy: 2.000 local terms energy: -314.917230 where: bonds (distance) C4'-P energy: -60.379 bonds (distance) P-C4' energy: -58.578 flat angles C4'-P-C4' energy: -66.464 flat angles P-C4'-P energy: -42.666 tors. eta vs tors. theta energy: -86.831 Dist. restrs. and SS energy: -144.000 (S_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: 102 Temperature: 0.950000 Total energy: -1009.599030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.599030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.999030 (E_RNA) where: Base-Base interactions energy: -578.972 where: short stacking energy: -267.347 Base-Backbone interact. energy: -0.406 local terms energy: -291.621067 where: bonds (distance) C4'-P energy: -52.826 bonds (distance) P-C4' energy: -61.864 flat angles C4'-P-C4' energy: -57.854 flat angles P-C4'-P energy: -39.594 tors. eta vs tors. theta energy: -79.482 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1016.712224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.712224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.512224 (E_RNA) where: Base-Base interactions energy: -578.529 where: short stacking energy: -257.803 Base-Backbone interact. energy: 2.370 local terms energy: -298.353503 where: bonds (distance) C4'-P energy: -61.987 bonds (distance) P-C4' energy: -59.045 flat angles C4'-P-C4' energy: -61.712 flat angles P-C4'-P energy: -42.863 tors. eta vs tors. theta energy: -72.747 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -982.866849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.866849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.466849 (E_RNA) where: Base-Base interactions energy: -553.871 where: short stacking energy: -260.539 Base-Backbone interact. energy: -0.762 local terms energy: -287.833613 where: bonds (distance) C4'-P energy: -54.453 bonds (distance) P-C4' energy: -57.264 flat angles C4'-P-C4' energy: -64.348 flat angles P-C4'-P energy: -36.449 tors. eta vs tors. theta energy: -75.319 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -915.572281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.572281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.572281 (E_RNA) where: Base-Base interactions energy: -492.034 where: short stacking energy: -215.583 Base-Backbone interact. energy: 1.504 local terms energy: -281.042836 where: bonds (distance) C4'-P energy: -60.559 bonds (distance) P-C4' energy: -60.974 flat angles C4'-P-C4' energy: -59.768 flat angles P-C4'-P energy: -36.750 tors. eta vs tors. theta energy: -62.992 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -869.028293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.028293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.828293 (E_RNA) where: Base-Base interactions energy: -484.804 where: short stacking energy: -207.316 Base-Backbone interact. energy: -0.941 local terms energy: -241.083976 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -54.861 flat angles P-C4'-P energy: -35.950 tors. eta vs tors. theta energy: -54.901 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -866.117743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.117743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.917743 (E_RNA) where: Base-Base interactions energy: -477.265 where: short stacking energy: -202.692 Base-Backbone interact. energy: 3.691 local terms energy: -250.343990 where: bonds (distance) C4'-P energy: -58.559 bonds (distance) P-C4' energy: -51.707 flat angles C4'-P-C4' energy: -54.891 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -52.484 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -792.973801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.973801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.573801 (E_RNA) where: Base-Base interactions energy: -451.563 where: short stacking energy: -191.137 Base-Backbone interact. energy: -1.911 local terms energy: -199.099569 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -751.037350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.037350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.237350 (E_RNA) where: Base-Base interactions energy: -420.611 where: short stacking energy: -182.925 Base-Backbone interact. energy: 3.755 local terms energy: -215.381137 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -48.594 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -59.594 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -720.735025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.735025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.935025 (E_RNA) where: Base-Base interactions energy: -384.207 where: short stacking energy: -148.899 Base-Backbone interact. energy: 0.455 local terms energy: -200.183035 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -48.753 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -28.005 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1082.697997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.697997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.697997 (E_RNA) where: Base-Base interactions energy: -625.320 where: short stacking energy: -295.303 Base-Backbone interact. energy: -0.780 local terms energy: -312.597989 where: bonds (distance) C4'-P energy: -62.091 bonds (distance) P-C4' energy: -58.580 flat angles C4'-P-C4' energy: -64.027 flat angles P-C4'-P energy: -42.620 tors. eta vs tors. theta energy: -85.281 Dist. restrs. and SS energy: -144.000 (S_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: 103 Temperature: 0.950000 Total energy: -1022.350581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.350581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.150581 (E_RNA) where: Base-Base interactions energy: -587.469 where: short stacking energy: -271.613 Base-Backbone interact. energy: -0.643 local terms energy: -292.039044 where: bonds (distance) C4'-P energy: -52.105 bonds (distance) P-C4' energy: -54.098 flat angles C4'-P-C4' energy: -66.848 flat angles P-C4'-P energy: -46.876 tors. eta vs tors. theta energy: -72.110 Dist. restrs. and SS energy: -142.200 (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: 103 Temperature: 1.000000 Total energy: -1016.855191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.855191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.455191 (E_RNA) where: Base-Base interactions energy: -579.972 where: short stacking energy: -271.791 Base-Backbone interact. energy: -0.454 local terms energy: -296.029042 where: bonds (distance) C4'-P energy: -50.558 bonds (distance) P-C4' energy: -57.425 flat angles C4'-P-C4' energy: -58.790 flat angles P-C4'-P energy: -42.677 tors. eta vs tors. theta energy: -86.578 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -977.621143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.621143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.221143 (E_RNA) where: Base-Base interactions energy: -545.216 where: short stacking energy: -246.333 Base-Backbone interact. energy: -0.663 local terms energy: -291.341603 where: bonds (distance) C4'-P energy: -53.776 bonds (distance) P-C4' energy: -55.790 flat angles C4'-P-C4' energy: -63.694 flat angles P-C4'-P energy: -44.759 tors. eta vs tors. theta energy: -73.323 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -897.500059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.500059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.300059 (E_RNA) where: Base-Base interactions energy: -477.389 where: short stacking energy: -205.874 Base-Backbone interact. energy: -1.169 local terms energy: -276.742787 where: bonds (distance) C4'-P energy: -57.553 bonds (distance) P-C4' energy: -59.983 flat angles C4'-P-C4' energy: -64.738 flat angles P-C4'-P energy: -41.893 tors. eta vs tors. theta energy: -52.576 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -854.682941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.682941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.482941 (E_RNA) where: Base-Base interactions energy: -465.227 where: short stacking energy: -184.596 Base-Backbone interact. energy: 0.297 local terms energy: -247.552499 where: bonds (distance) C4'-P energy: -52.231 bonds (distance) P-C4' energy: -57.706 flat angles C4'-P-C4' energy: -54.157 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -52.971 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -883.867447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.867447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.667447 (E_RNA) where: Base-Base interactions energy: -493.610 where: short stacking energy: -227.980 Base-Backbone interact. energy: -1.297 local terms energy: -246.760526 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -52.940 flat angles C4'-P-C4' energy: -63.138 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -64.513 Dist. restrs. and SS energy: -142.200 (S_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: 103 Temperature: 1.250000 Total energy: -815.788942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.788942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.588942 (E_RNA) where: Base-Base interactions energy: -443.504 where: short stacking energy: -192.198 Base-Backbone interact. energy: 3.343 local terms energy: -233.427672 where: bonds (distance) C4'-P energy: -51.870 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -51.306 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -798.044286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.044286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.444286 (E_RNA) where: Base-Base interactions energy: -429.551 where: short stacking energy: -176.612 Base-Backbone interact. energy: -0.753 local terms energy: -238.140079 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -51.182 flat angles C4'-P-C4' energy: -51.446 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -56.685 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -733.802268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.802268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.602268 (E_RNA) where: Base-Base interactions energy: -415.208 where: short stacking energy: -177.412 Base-Backbone interact. energy: -0.820 local terms energy: -184.573778 where: bonds (distance) C4'-P energy: -48.109 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -32.325 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1086.018160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.018160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.818160 (E_RNA) where: Base-Base interactions energy: -632.430 where: short stacking energy: -298.511 Base-Backbone interact. energy: -0.109 local terms energy: -311.279628 where: bonds (distance) C4'-P energy: -51.587 bonds (distance) P-C4' energy: -58.965 flat angles C4'-P-C4' energy: -69.167 flat angles P-C4'-P energy: -45.171 tors. eta vs tors. theta energy: -86.390 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -999.313922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.313922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.113922 (E_RNA) where: Base-Base interactions energy: -572.120 where: short stacking energy: -250.667 Base-Backbone interact. energy: -0.415 local terms energy: -284.579007 where: bonds (distance) C4'-P energy: -58.611 bonds (distance) P-C4' energy: -54.144 flat angles C4'-P-C4' energy: -52.220 flat angles P-C4'-P energy: -43.758 tors. eta vs tors. theta energy: -75.845 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -989.770624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.770624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.570624 (E_RNA) where: Base-Base interactions energy: -575.820 where: short stacking energy: -265.869 Base-Backbone interact. energy: -0.163 local terms energy: -271.587793 where: bonds (distance) C4'-P energy: -52.277 bonds (distance) P-C4' energy: -49.168 flat angles C4'-P-C4' energy: -63.192 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -76.793 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -986.939048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.939048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.939048 (E_RNA) where: Base-Base interactions energy: -561.305 where: short stacking energy: -256.835 Base-Backbone interact. energy: -0.312 local terms energy: -281.322175 where: bonds (distance) C4'-P energy: -54.843 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -65.207 flat angles P-C4'-P energy: -38.014 tors. eta vs tors. theta energy: -81.951 Dist. restrs. and SS energy: -144.000 (S_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: 104 Temperature: 1.100000 Total energy: -905.847244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.847244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.047244 (E_RNA) where: Base-Base interactions energy: -502.023 where: short stacking energy: -221.514 Base-Backbone interact. energy: -1.247 local terms energy: -265.776984 where: bonds (distance) C4'-P energy: -48.847 bonds (distance) P-C4' energy: -59.393 flat angles C4'-P-C4' energy: -58.847 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -65.008 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -837.462290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.462290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.262290 (E_RNA) where: Base-Base interactions energy: -460.920 where: short stacking energy: -193.533 Base-Backbone interact. energy: 2.576 local terms energy: -236.918874 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -50.057 flat angles C4'-P-C4' energy: -55.620 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -43.795 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -851.263627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.263627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.663627 (E_RNA) where: Base-Base interactions energy: -457.409 where: short stacking energy: -192.977 Base-Backbone interact. energy: -0.796 local terms energy: -254.458027 where: bonds (distance) C4'-P energy: -45.485 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -63.836 flat angles P-C4'-P energy: -39.778 tors. eta vs tors. theta energy: -59.014 Dist. restrs. and SS energy: -138.600 (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: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -815.824366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.824366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.824366 (E_RNA) where: Base-Base interactions energy: -446.742 where: short stacking energy: -189.905 Base-Backbone interact. energy: 0.755 local terms energy: -234.837240 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -55.277 flat angles C4'-P-C4' energy: -51.672 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -779.337217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.337217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.537217 (E_RNA) where: Base-Base interactions energy: -420.507 where: short stacking energy: -192.523 Base-Backbone interact. energy: -1.304 local terms energy: -220.726804 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -57.189 flat angles C4'-P-C4' energy: -54.760 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -777.973083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.973083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.573083 (E_RNA) where: Base-Base interactions energy: -423.852 where: short stacking energy: -179.043 Base-Backbone interact. energy: -2.178 local terms energy: -211.542857 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -56.325 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1100.869779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.869779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.869779 (E_RNA) where: Base-Base interactions energy: -635.802 where: short stacking energy: -296.873 Base-Backbone interact. energy: -0.611 local terms energy: -320.457137 where: bonds (distance) C4'-P energy: -57.361 bonds (distance) P-C4' energy: -58.806 flat angles C4'-P-C4' energy: -68.799 flat angles P-C4'-P energy: -47.688 tors. eta vs tors. theta energy: -87.804 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1012.489407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.489407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.489407 (E_RNA) where: Base-Base interactions energy: -577.052 where: short stacking energy: -248.902 Base-Backbone interact. energy: -0.694 local terms energy: -290.743647 where: bonds (distance) C4'-P energy: -55.101 bonds (distance) P-C4' energy: -60.305 flat angles C4'-P-C4' energy: -58.535 flat angles P-C4'-P energy: -40.419 tors. eta vs tors. theta energy: -76.384 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -985.388184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.388184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.188184 (E_RNA) where: Base-Base interactions energy: -563.118 where: short stacking energy: -246.993 Base-Backbone interact. energy: -0.072 local terms energy: -279.997543 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -60.430 flat angles C4'-P-C4' energy: -60.830 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -71.096 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -989.733657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.733657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.533657 (E_RNA) where: Base-Base interactions energy: -565.609 where: short stacking energy: -258.126 Base-Backbone interact. energy: 3.820 local terms energy: -285.744388 where: bonds (distance) C4'-P energy: -52.601 bonds (distance) P-C4' energy: -58.009 flat angles C4'-P-C4' energy: -60.459 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -74.306 Dist. restrs. and SS energy: -142.200 (S_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: 105 Temperature: 1.100000 Total energy: -905.405924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.405924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.805924 (E_RNA) where: Base-Base interactions energy: -509.041 where: short stacking energy: -216.383 Base-Backbone interact. energy: -0.311 local terms energy: -257.454008 where: bonds (distance) C4'-P energy: -54.912 bonds (distance) P-C4' energy: -50.077 flat angles C4'-P-C4' energy: -59.549 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -60.373 Dist. restrs. and SS energy: -138.600 (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: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -858.794596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.794596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.594596 (E_RNA) where: Base-Base interactions energy: -478.579 where: short stacking energy: -212.090 Base-Backbone interact. energy: -0.883 local terms energy: -237.132486 where: bonds (distance) C4'-P energy: -39.874 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -60.192 flat angles P-C4'-P energy: -40.392 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -837.360761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.360761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.960761 (E_RNA) where: Base-Base interactions energy: -465.335 where: short stacking energy: -203.615 Base-Backbone interact. energy: -0.891 local terms energy: -230.735212 where: bonds (distance) C4'-P energy: -47.904 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -63.863 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -813.951947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.951947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.151947 (E_RNA) where: Base-Base interactions energy: -457.662 where: short stacking energy: -185.752 Base-Backbone interact. energy: -1.243 local terms energy: -218.247518 where: bonds (distance) C4'-P energy: -49.437 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -53.554 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -827.993976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.993976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.593976 (E_RNA) where: Base-Base interactions energy: -468.869 where: short stacking energy: -200.295 Base-Backbone interact. energy: -0.511 local terms energy: -218.214109 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -59.518 flat angles C4'-P-C4' energy: -37.604 flat angles P-C4'-P energy: -37.323 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -761.972549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.972549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.172549 (E_RNA) where: Base-Base interactions energy: -410.013 where: short stacking energy: -173.029 Base-Backbone interact. energy: 0.023 local terms energy: -215.182241 where: bonds (distance) C4'-P energy: -50.035 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -44.818 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1082.173964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.173964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.173964 (E_RNA) where: Base-Base interactions energy: -618.598 where: short stacking energy: -281.953 Base-Backbone interact. energy: -1.536 local terms energy: -318.039908 where: bonds (distance) C4'-P energy: -57.080 bonds (distance) P-C4' energy: -60.813 flat angles C4'-P-C4' energy: -64.349 flat angles P-C4'-P energy: -48.477 tors. eta vs tors. theta energy: -87.322 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1003.956473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.956473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.956473 (E_RNA) where: Base-Base interactions energy: -579.767 where: short stacking energy: -258.410 Base-Backbone interact. energy: 3.322 local terms energy: -283.511760 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -57.193 flat angles C4'-P-C4' energy: -66.274 flat angles P-C4'-P energy: -42.112 tors. eta vs tors. theta energy: -74.488 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -995.568367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.568367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.368367 (E_RNA) where: Base-Base interactions energy: -567.807 where: short stacking energy: -257.591 Base-Backbone interact. energy: -0.161 local terms energy: -285.399824 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -54.861 flat angles C4'-P-C4' energy: -59.007 flat angles P-C4'-P energy: -42.636 tors. eta vs tors. theta energy: -80.553 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -967.497609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.497609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.497609 (E_RNA) where: Base-Base interactions energy: -559.424 where: short stacking energy: -252.152 Base-Backbone interact. energy: -1.699 local terms energy: -262.374870 where: bonds (distance) C4'-P energy: -52.238 bonds (distance) P-C4' energy: -48.407 flat angles C4'-P-C4' energy: -53.672 flat angles P-C4'-P energy: -38.129 tors. eta vs tors. theta energy: -69.930 Dist. restrs. and SS energy: -144.000 (S_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: 106 Temperature: 1.100000 Total energy: -915.453550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.453550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.253550 (E_RNA) where: Base-Base interactions energy: -526.338 where: short stacking energy: -216.188 Base-Backbone interact. energy: 2.247 local terms energy: -249.162843 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -63.388 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -55.953 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -891.475959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.475959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.475959 (E_RNA) where: Base-Base interactions energy: -500.058 where: short stacking energy: -214.202 Base-Backbone interact. energy: 0.538 local terms energy: -247.955976 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -55.336 flat angles C4'-P-C4' energy: -51.781 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -66.252 Dist. restrs. and SS energy: -144.000 (S_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: 106 Temperature: 1.200000 Total energy: -849.247672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.247672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.847672 (E_RNA) where: Base-Base interactions energy: -467.588 where: short stacking energy: -202.783 Base-Backbone interact. energy: 0.671 local terms energy: -241.930452 where: bonds (distance) C4'-P energy: -54.265 bonds (distance) P-C4' energy: -59.823 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: -140.400 (S_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: 106 Temperature: 1.250000 Total energy: -791.505307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.505307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.905307 (E_RNA) where: Base-Base interactions energy: -419.245 where: short stacking energy: -178.503 Base-Backbone interact. energy: -0.322 local terms energy: -233.338565 where: bonds (distance) C4'-P energy: -50.715 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -51.936 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -781.636771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.636771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.036771 (E_RNA) where: Base-Base interactions energy: -417.925 where: short stacking energy: -172.564 Base-Backbone interact. energy: -0.766 local terms energy: -224.344978 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -49.892 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -55.130 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -748.465044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.465044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.065044 (E_RNA) where: Base-Base interactions energy: -398.603 where: short stacking energy: -177.972 Base-Backbone interact. energy: -0.620 local terms energy: -217.841578 where: bonds (distance) C4'-P energy: -43.922 bonds (distance) P-C4' energy: -58.894 flat angles C4'-P-C4' energy: -46.956 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -33.061 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1072.996774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.996774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.996774 (E_RNA) where: Base-Base interactions energy: -618.260 where: short stacking energy: -288.696 Base-Backbone interact. energy: -1.136 local terms energy: -309.600792 where: bonds (distance) C4'-P energy: -63.497 bonds (distance) P-C4' energy: -53.024 flat angles C4'-P-C4' energy: -67.006 flat angles P-C4'-P energy: -43.272 tors. eta vs tors. theta energy: -82.801 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1033.951577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.951577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.551577 (E_RNA) where: Base-Base interactions energy: -606.202 where: short stacking energy: -265.556 Base-Backbone interact. energy: 1.512 local terms energy: -288.862030 where: bonds (distance) C4'-P energy: -50.160 bonds (distance) P-C4' energy: -55.051 flat angles C4'-P-C4' energy: -64.098 flat angles P-C4'-P energy: -42.615 tors. eta vs tors. theta energy: -76.937 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -980.238308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.238308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.038308 (E_RNA) where: Base-Base interactions energy: -547.004 where: short stacking energy: -251.081 Base-Backbone interact. energy: -0.476 local terms energy: -290.557956 where: bonds (distance) C4'-P energy: -56.817 bonds (distance) P-C4' energy: -55.090 flat angles C4'-P-C4' energy: -58.978 flat angles P-C4'-P energy: -43.083 tors. eta vs tors. theta energy: -76.589 Dist. restrs. and SS energy: -142.200 (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: 107 Temperature: 1.050000 Total energy: -949.015159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.015159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.015159 (E_RNA) where: Base-Base interactions energy: -530.345 where: short stacking energy: -245.148 Base-Backbone interact. energy: -0.029 local terms energy: -274.641676 where: bonds (distance) C4'-P energy: -49.281 bonds (distance) P-C4' energy: -55.629 flat angles C4'-P-C4' energy: -61.130 flat angles P-C4'-P energy: -34.836 tors. eta vs tors. theta energy: -73.765 Dist. restrs. and SS energy: -144.000 (S_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: 107 Temperature: 1.100000 Total energy: -938.505919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.505919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.905919 (E_RNA) where: Base-Base interactions energy: -546.551 where: short stacking energy: -245.792 Base-Backbone interact. energy: -0.556 local terms energy: -252.798747 where: bonds (distance) C4'-P energy: -45.383 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -53.304 flat angles P-C4'-P energy: -37.063 tors. eta vs tors. theta energy: -66.563 Dist. restrs. and SS energy: -138.600 (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: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -881.358896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.358896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.158896 (E_RNA) where: Base-Base interactions energy: -487.657 where: short stacking energy: -202.936 Base-Backbone interact. energy: -1.640 local terms energy: -249.861869 where: bonds (distance) C4'-P energy: -52.165 bonds (distance) P-C4' energy: -55.301 flat angles C4'-P-C4' energy: -55.101 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -58.771 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -891.528949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.528949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.128949 (E_RNA) where: Base-Base interactions energy: -496.828 where: short stacking energy: -219.832 Base-Backbone interact. energy: 0.648 local terms energy: -254.949157 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -55.594 flat angles C4'-P-C4' energy: -55.743 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -60.886 Dist. restrs. and SS energy: -140.400 (S_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: 107 Temperature: 1.250000 Total energy: -812.297307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.297307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.897307 (E_RNA) where: Base-Base interactions energy: -448.459 where: short stacking energy: -193.823 Base-Backbone interact. energy: -1.789 local terms energy: -221.649256 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -51.172 flat angles P-C4'-P energy: -41.239 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -796.512632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.512632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.712632 (E_RNA) where: Base-Base interactions energy: -452.779 where: short stacking energy: -191.623 Base-Backbone interact. energy: -1.506 local terms energy: -205.428323 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -49.038 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -729.250751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.250751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.850751 (E_RNA) where: Base-Base interactions energy: -394.934 where: short stacking energy: -177.944 Base-Backbone interact. energy: -0.988 local terms energy: -192.928879 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -45.086 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1055.276983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.276983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.076983 (E_RNA) where: Base-Base interactions energy: -611.758 where: short stacking energy: -283.309 Base-Backbone interact. energy: -0.463 local terms energy: -300.855386 where: bonds (distance) C4'-P energy: -50.670 bonds (distance) P-C4' energy: -59.223 flat angles C4'-P-C4' energy: -67.111 flat angles P-C4'-P energy: -43.813 tors. eta vs tors. theta energy: -80.038 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1033.849382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.849382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.649382 (E_RNA) where: Base-Base interactions energy: -585.801 where: short stacking energy: -260.344 Base-Backbone interact. energy: -0.195 local terms energy: -305.653408 where: bonds (distance) C4'-P energy: -57.905 bonds (distance) P-C4' energy: -58.641 flat angles C4'-P-C4' energy: -61.356 flat angles P-C4'-P energy: -50.170 tors. eta vs tors. theta energy: -77.581 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -967.020158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.020158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.820158 (E_RNA) where: Base-Base interactions energy: -554.384 where: short stacking energy: -230.662 Base-Backbone interact. energy: -0.573 local terms energy: -269.863383 where: bonds (distance) C4'-P energy: -55.774 bonds (distance) P-C4' energy: -61.743 flat angles C4'-P-C4' energy: -53.772 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -65.161 Dist. restrs. and SS energy: -142.200 (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: 108 Temperature: 1.050000 Total energy: -955.285433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.285433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.085433 (E_RNA) where: Base-Base interactions energy: -529.592 where: short stacking energy: -250.789 Base-Backbone interact. energy: -0.092 local terms energy: -283.401277 where: bonds (distance) C4'-P energy: -52.125 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -64.683 flat angles P-C4'-P energy: -52.105 tors. eta vs tors. theta energy: -68.707 Dist. restrs. and SS energy: -142.200 (S_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: 108 Temperature: 1.100000 Total energy: -975.468804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.468804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.468804 (E_RNA) where: Base-Base interactions energy: -557.816 where: short stacking energy: -244.322 Base-Backbone interact. energy: 1.476 local terms energy: -275.128505 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -60.604 flat angles C4'-P-C4' energy: -65.875 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -70.215 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -885.165935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.165935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.165935 (E_RNA) where: Base-Base interactions energy: -484.842 where: short stacking energy: -211.974 Base-Backbone interact. energy: -0.689 local terms energy: -255.635018 where: bonds (distance) C4'-P energy: -58.244 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -53.437 flat angles P-C4'-P energy: -40.142 tors. eta vs tors. theta energy: -55.213 Dist. restrs. and SS energy: -144.000 (S_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: 108 Temperature: 1.200000 Total energy: -844.809532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.809532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.609532 (E_RNA) where: Base-Base interactions energy: -468.223 where: short stacking energy: -208.363 Base-Backbone interact. energy: 5.415 local terms energy: -239.801734 where: bonds (distance) C4'-P energy: -48.620 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -53.839 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -64.302 Dist. restrs. and SS energy: -142.200 (S_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: 108 Temperature: 1.250000 Total energy: -793.406912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.406912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.006912 (E_RNA) where: Base-Base interactions energy: -421.176 where: short stacking energy: -170.019 Base-Backbone interact. energy: -0.833 local terms energy: -230.997655 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -51.551 flat angles C4'-P-C4' energy: -53.894 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -797.166998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.166998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.166998 (E_RNA) where: Base-Base interactions energy: -435.489 where: short stacking energy: -181.546 Base-Backbone interact. energy: -1.361 local terms energy: -216.316545 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -53.437 flat angles C4'-P-C4' energy: -52.465 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -42.702 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -757.115848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.115848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.915848 (E_RNA) where: Base-Base interactions energy: -417.419 where: short stacking energy: -174.893 Base-Backbone interact. energy: 4.564 local terms energy: -211.060228 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -55.447 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -38.337 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1071.337438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.337438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.337438 (E_RNA) where: Base-Base interactions energy: -620.191 where: short stacking energy: -276.558 Base-Backbone interact. energy: -1.234 local terms energy: -305.912676 where: bonds (distance) C4'-P energy: -57.736 bonds (distance) P-C4' energy: -66.516 flat angles C4'-P-C4' energy: -60.158 flat angles P-C4'-P energy: -43.332 tors. eta vs tors. theta energy: -78.171 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1034.692539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.692539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.692539 (E_RNA) where: Base-Base interactions energy: -574.854 where: short stacking energy: -265.438 Base-Backbone interact. energy: -0.549 local terms energy: -315.289468 where: bonds (distance) C4'-P energy: -62.212 bonds (distance) P-C4' energy: -62.243 flat angles C4'-P-C4' energy: -62.795 flat angles P-C4'-P energy: -43.190 tors. eta vs tors. theta energy: -84.849 Dist. restrs. and SS energy: -144.000 (S_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: 109 Temperature: 1.000000 Total energy: -976.439484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.439484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.439484 (E_RNA) where: Base-Base interactions energy: -557.648 where: short stacking energy: -244.633 Base-Backbone interact. energy: 1.145 local terms energy: -275.936415 where: bonds (distance) C4'-P energy: -50.140 bonds (distance) P-C4' energy: -59.908 flat angles C4'-P-C4' energy: -60.016 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -71.371 Dist. restrs. and SS energy: -144.000 (S_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: 109 Temperature: 1.050000 Total energy: -961.477263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.477263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.277263 (E_RNA) where: Base-Base interactions energy: -540.910 where: short stacking energy: -237.393 Base-Backbone interact. energy: -0.124 local terms energy: -278.243969 where: bonds (distance) C4'-P energy: -50.451 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -63.474 flat angles P-C4'-P energy: -44.251 tors. eta vs tors. theta energy: -70.751 Dist. restrs. and SS energy: -142.200 (S_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: 109 Temperature: 1.100000 Total energy: -897.015718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.015718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.015718 (E_RNA) where: Base-Base interactions energy: -508.182 where: short stacking energy: -212.694 Base-Backbone interact. energy: -1.970 local terms energy: -242.863433 where: bonds (distance) C4'-P energy: -48.817 bonds (distance) P-C4' energy: -56.475 flat angles C4'-P-C4' energy: -60.278 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -54.772 Dist. restrs. and SS energy: -144.000 (S_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: 109 Temperature: 1.150000 Total energy: -854.892546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.892546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.892546 (E_RNA) where: Base-Base interactions energy: -456.003 where: short stacking energy: -218.240 Base-Backbone interact. energy: -1.171 local terms energy: -253.718704 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -57.192 flat angles C4'-P-C4' energy: -51.113 flat angles P-C4'-P energy: -40.783 tors. eta vs tors. theta energy: -59.774 Dist. restrs. and SS energy: -144.000 (S_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: -835.670442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.670442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.070442 (E_RNA) where: Base-Base interactions energy: -454.564 where: short stacking energy: -194.851 Base-Backbone interact. energy: 0.156 local terms energy: -242.662727 where: bonds (distance) C4'-P energy: -51.741 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -60.374 Dist. restrs. and SS energy: -138.600 (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: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -808.309524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.309524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.709524 (E_RNA) where: Base-Base interactions energy: -446.674 where: short stacking energy: -179.978 Base-Backbone interact. energy: 0.490 local terms energy: -223.524893 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -48.478 flat angles C4'-P-C4' energy: -53.554 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -45.902 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -775.736033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.736033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.736033 (E_RNA) where: Base-Base interactions energy: -417.097 where: short stacking energy: -176.376 Base-Backbone interact. energy: 1.691 local terms energy: -216.330601 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -52.198 flat angles C4'-P-C4' energy: -50.337 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -746.231766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.231766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.031766 (E_RNA) where: Base-Base interactions energy: -388.572 where: short stacking energy: -148.431 Base-Backbone interact. energy: -1.441 local terms energy: -214.018295 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -60.889 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -31.734 Dist. restrs. and SS energy: -142.200 (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: 110 Temperature: 0.900000 Total energy: -1049.922137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.922137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.922137 (E_RNA) where: Base-Base interactions energy: -607.685 where: short stacking energy: -295.156 Base-Backbone interact. energy: 0.385 local terms energy: -298.622381 where: bonds (distance) C4'-P energy: -50.134 bonds (distance) P-C4' energy: -56.141 flat angles C4'-P-C4' energy: -65.133 flat angles P-C4'-P energy: -42.300 tors. eta vs tors. theta energy: -84.915 Dist. restrs. and SS energy: -144.000 (S_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: 110 Temperature: 0.950000 Total energy: -1057.276874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.276874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.876874 (E_RNA) where: Base-Base interactions energy: -616.096 where: short stacking energy: -276.409 Base-Backbone interact. energy: -0.141 local terms energy: -300.640303 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -57.352 flat angles C4'-P-C4' energy: -67.882 flat angles P-C4'-P energy: -45.018 tors. eta vs tors. theta energy: -86.272 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1006.703077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.703077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.703077 (E_RNA) where: Base-Base interactions energy: -571.356 where: short stacking energy: -270.022 Base-Backbone interact. energy: -0.354 local terms energy: -290.992455 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -59.783 flat angles C4'-P-C4' energy: -67.478 flat angles P-C4'-P energy: -39.479 tors. eta vs tors. theta energy: -77.884 Dist. restrs. and SS energy: -144.000 (S_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: 110 Temperature: 1.050000 Total energy: -985.230130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.230130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.830130 (E_RNA) where: Base-Base interactions energy: -565.355 where: short stacking energy: -253.568 Base-Backbone interact. energy: -0.433 local terms energy: -279.042170 where: bonds (distance) C4'-P energy: -55.978 bonds (distance) P-C4' energy: -58.581 flat angles C4'-P-C4' energy: -57.712 flat angles P-C4'-P energy: -35.857 tors. eta vs tors. theta energy: -70.914 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -900.560320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.560320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.160320 (E_RNA) where: Base-Base interactions energy: -518.532 where: short stacking energy: -219.998 Base-Backbone interact. energy: -0.996 local terms energy: -240.632492 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -56.167 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -65.605 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -849.607815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.607815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.607815 (E_RNA) where: Base-Base interactions energy: -481.246 where: short stacking energy: -198.704 Base-Backbone interact. energy: -1.249 local terms energy: -223.112470 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -55.321 flat angles P-C4'-P energy: -40.329 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: -144.000 (S_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: 110 Temperature: 1.200000 Total energy: -847.527998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.527998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.527998 (E_RNA) where: Base-Base interactions energy: -461.339 where: short stacking energy: -191.774 Base-Backbone interact. energy: -0.881 local terms energy: -241.307991 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -54.039 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -39.913 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: -144.000 (S_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: 110 Temperature: 1.250000 Total energy: -798.389962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.389962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.789962 (E_RNA) where: Base-Base interactions energy: -431.742 where: short stacking energy: -170.435 Base-Backbone interact. energy: -0.059 local terms energy: -227.988232 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -61.035 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -803.008945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.008945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.808945 (E_RNA) where: Base-Base interactions energy: -444.637 where: short stacking energy: -182.796 Base-Backbone interact. energy: 0.102 local terms energy: -216.274068 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -53.613 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -741.380432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.380432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.780432 (E_RNA) where: Base-Base interactions energy: -388.695 where: short stacking energy: -151.688 Base-Backbone interact. energy: -1.925 local terms energy: -212.160373 where: bonds (distance) C4'-P energy: -46.652 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -37.845 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1045.362601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.362601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.962601 (E_RNA) where: Base-Base interactions energy: -597.088 where: short stacking energy: -266.564 Base-Backbone interact. energy: -0.536 local terms energy: -307.338849 where: bonds (distance) C4'-P energy: -55.747 bonds (distance) P-C4' energy: -62.785 flat angles C4'-P-C4' energy: -62.433 flat angles P-C4'-P energy: -44.822 tors. eta vs tors. theta energy: -81.552 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1048.081671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.081671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.681671 (E_RNA) where: Base-Base interactions energy: -604.445 where: short stacking energy: -270.597 Base-Backbone interact. energy: -0.755 local terms energy: -302.481166 where: bonds (distance) C4'-P energy: -52.173 bonds (distance) P-C4' energy: -62.466 flat angles C4'-P-C4' energy: -65.104 flat angles P-C4'-P energy: -38.531 tors. eta vs tors. theta energy: -84.207 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -964.802413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.802413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.602413 (E_RNA) where: Base-Base interactions energy: -533.889 where: short stacking energy: -245.206 Base-Backbone interact. energy: -0.181 local terms energy: -288.531597 where: bonds (distance) C4'-P energy: -56.046 bonds (distance) P-C4' energy: -58.781 flat angles C4'-P-C4' energy: -61.844 flat angles P-C4'-P energy: -42.355 tors. eta vs tors. theta energy: -69.506 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -973.680712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.680712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.280712 (E_RNA) where: Base-Base interactions energy: -552.997 where: short stacking energy: -251.578 Base-Backbone interact. energy: 0.142 local terms energy: -280.426034 where: bonds (distance) C4'-P energy: -54.853 bonds (distance) P-C4' energy: -58.364 flat angles C4'-P-C4' energy: -51.290 flat angles P-C4'-P energy: -43.735 tors. eta vs tors. theta energy: -72.183 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -921.354241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.354241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.154241 (E_RNA) where: Base-Base interactions energy: -535.154 where: short stacking energy: -227.230 Base-Backbone interact. energy: 0.744 local terms energy: -244.744424 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -54.010 flat angles C4'-P-C4' energy: -55.535 flat angles P-C4'-P energy: -40.322 tors. eta vs tors. theta energy: -56.794 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -874.771165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.771165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.571165 (E_RNA) where: Base-Base interactions energy: -476.255 where: short stacking energy: -200.909 Base-Backbone interact. energy: 1.774 local terms energy: -258.090747 where: bonds (distance) C4'-P energy: -50.425 bonds (distance) P-C4' energy: -59.997 flat angles C4'-P-C4' energy: -55.307 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -54.123 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -832.032103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.032103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.032103 (E_RNA) where: Base-Base interactions energy: -464.349 where: short stacking energy: -201.689 Base-Backbone interact. energy: -1.028 local terms energy: -231.654549 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -40.620 flat angles C4'-P-C4' energy: -54.859 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -62.884 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -808.738651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.738651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.538651 (E_RNA) where: Base-Base interactions energy: -440.961 where: short stacking energy: -185.349 Base-Backbone interact. energy: 0.576 local terms energy: -226.153779 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -794.599374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.599374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.999374 (E_RNA) where: Base-Base interactions energy: -440.620 where: short stacking energy: -180.541 Base-Backbone interact. energy: 1.886 local terms energy: -217.265285 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -50.500 flat angles C4'-P-C4' energy: -62.476 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -738.494520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.494520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.294520 (E_RNA) where: Base-Base interactions energy: -382.899 where: short stacking energy: -167.750 Base-Backbone interact. energy: 0.159 local terms energy: -213.554394 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -52.977 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1064.036488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.036488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.036488 (E_RNA) where: Base-Base interactions energy: -623.458 where: short stacking energy: -284.515 Base-Backbone interact. energy: 0.591 local terms energy: -297.169553 where: bonds (distance) C4'-P energy: -60.154 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -63.637 flat angles P-C4'-P energy: -44.099 tors. eta vs tors. theta energy: -79.569 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1032.924668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.924668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.924668 (E_RNA) where: Base-Base interactions energy: -596.884 where: short stacking energy: -269.506 Base-Backbone interact. energy: 2.428 local terms energy: -294.468989 where: bonds (distance) C4'-P energy: -56.138 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -62.958 flat angles P-C4'-P energy: -49.366 tors. eta vs tors. theta energy: -76.840 Dist. restrs. and SS energy: -144.000 (S_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: 112 Temperature: 1.000000 Total energy: -998.896861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.896861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.696861 (E_RNA) where: Base-Base interactions energy: -575.513 where: short stacking energy: -261.245 Base-Backbone interact. energy: -0.203 local terms energy: -280.981068 where: bonds (distance) C4'-P energy: -50.568 bonds (distance) P-C4' energy: -55.568 flat angles C4'-P-C4' energy: -65.466 flat angles P-C4'-P energy: -40.667 tors. eta vs tors. theta energy: -68.712 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -979.556430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.556430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.556430 (E_RNA) where: Base-Base interactions energy: -557.359 where: short stacking energy: -248.781 Base-Backbone interact. energy: 0.099 local terms energy: -278.296751 where: bonds (distance) C4'-P energy: -52.975 bonds (distance) P-C4' energy: -51.014 flat angles C4'-P-C4' energy: -65.833 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -75.023 Dist. restrs. and SS energy: -144.000 (S_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: 112 Temperature: 1.100000 Total energy: -905.120522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.120522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.920522 (E_RNA) where: Base-Base interactions energy: -516.519 where: short stacking energy: -234.025 Base-Backbone interact. energy: -0.312 local terms energy: -246.089893 where: bonds (distance) C4'-P energy: -55.082 bonds (distance) P-C4' energy: -55.278 flat angles C4'-P-C4' energy: -51.482 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -54.971 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -863.694678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.694678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.494678 (E_RNA) where: Base-Base interactions energy: -476.448 where: short stacking energy: -209.830 Base-Backbone interact. energy: -0.430 local terms energy: -244.617100 where: bonds (distance) C4'-P energy: -52.811 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -50.768 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -53.803 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -800.290122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.290122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.890122 (E_RNA) where: Base-Base interactions energy: -427.981 where: short stacking energy: -173.290 Base-Backbone interact. energy: -0.256 local terms energy: -231.653320 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -48.157 flat angles C4'-P-C4' energy: -52.505 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: -140.400 (S_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: 112 Temperature: 1.250000 Total energy: -823.467579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.467579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.267579 (E_RNA) where: Base-Base interactions energy: -435.940 where: short stacking energy: -183.557 Base-Backbone interact. energy: 0.211 local terms energy: -245.538637 where: bonds (distance) C4'-P energy: -50.290 bonds (distance) P-C4' energy: -45.300 flat angles C4'-P-C4' energy: -67.470 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -45.128 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -799.248578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.248578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.848578 (E_RNA) where: Base-Base interactions energy: -433.289 where: short stacking energy: -187.233 Base-Backbone interact. energy: 1.221 local terms energy: -226.779915 where: bonds (distance) C4'-P energy: -56.590 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -39.873 tors. eta vs tors. theta energy: -44.520 Dist. restrs. and SS energy: -140.400 (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: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -755.663279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.663279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.663279 (E_RNA) where: Base-Base interactions energy: -411.110 where: short stacking energy: -147.474 Base-Backbone interact. energy: -2.523 local terms energy: -207.030575 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -45.915 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -35.421 Dist. restrs. and SS energy: -135.000 (S_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: 113 Temperature: 0.900000 Total energy: -1069.243680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.243680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.043680 (E_RNA) where: Base-Base interactions energy: -608.013 where: short stacking energy: -275.608 Base-Backbone interact. energy: 0.299 local terms energy: -319.329974 where: bonds (distance) C4'-P energy: -57.001 bonds (distance) P-C4' energy: -63.338 flat angles C4'-P-C4' energy: -66.956 flat angles P-C4'-P energy: -44.463 tors. eta vs tors. theta energy: -87.572 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1037.474384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.474384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.474384 (E_RNA) where: Base-Base interactions energy: -574.841 where: short stacking energy: -264.838 Base-Backbone interact. energy: 2.251 local terms energy: -320.883593 where: bonds (distance) C4'-P energy: -57.084 bonds (distance) P-C4' energy: -61.527 flat angles C4'-P-C4' energy: -70.781 flat angles P-C4'-P energy: -45.365 tors. eta vs tors. theta energy: -86.128 Dist. restrs. and SS energy: -144.000 (S_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: 113 Temperature: 1.000000 Total energy: -985.082629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.082629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.682629 (E_RNA) where: Base-Base interactions energy: -552.323 where: short stacking energy: -239.161 Base-Backbone interact. energy: -0.848 local terms energy: -291.511612 where: bonds (distance) C4'-P energy: -56.969 bonds (distance) P-C4' energy: -49.307 flat angles C4'-P-C4' energy: -67.773 flat angles P-C4'-P energy: -43.336 tors. eta vs tors. theta energy: -74.127 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -997.219267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.219267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.019267 (E_RNA) where: Base-Base interactions energy: -594.143 where: short stacking energy: -259.434 Base-Backbone interact. energy: -0.205 local terms energy: -260.671439 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -53.672 flat angles C4'-P-C4' energy: -58.252 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -70.021 Dist. restrs. and SS energy: -142.200 (S_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: -888.355053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.355053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.955053 (E_RNA) where: Base-Base interactions energy: -502.927 where: short stacking energy: -219.130 Base-Backbone interact. energy: -0.758 local terms energy: -244.270811 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -50.243 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -71.294 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -899.764422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.764422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.364422 (E_RNA) where: Base-Base interactions energy: -514.804 where: short stacking energy: -223.404 Base-Backbone interact. energy: -1.282 local terms energy: -243.277868 where: bonds (distance) C4'-P energy: -48.509 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -67.667 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -809.184883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.184883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.584883 (E_RNA) where: Base-Base interactions energy: -435.364 where: short stacking energy: -197.545 Base-Backbone interact. energy: 0.485 local terms energy: -244.706451 where: bonds (distance) C4'-P energy: -51.631 bonds (distance) P-C4' energy: -55.032 flat angles C4'-P-C4' energy: -50.705 flat angles P-C4'-P energy: -40.694 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: -129.600 (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: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -787.133911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.133911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.933911 (E_RNA) where: Base-Base interactions energy: -421.446 where: short stacking energy: -185.182 Base-Backbone interact. energy: -2.360 local terms energy: -221.127487 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -52.784 flat angles C4'-P-C4' energy: -52.494 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -786.365078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.365078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.765078 (E_RNA) where: Base-Base interactions energy: -420.432 where: short stacking energy: -196.445 Base-Backbone interact. energy: -0.964 local terms energy: -226.368596 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -58.604 flat angles P-C4'-P energy: -39.379 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -739.216399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.216399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.016399 (E_RNA) where: Base-Base interactions energy: -387.162 where: short stacking energy: -157.542 Base-Backbone interact. energy: -1.318 local terms energy: -217.536782 where: bonds (distance) C4'-P energy: -51.789 bonds (distance) P-C4' energy: -52.447 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -34.650 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1082.238556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.238556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.038556 (E_RNA) where: Base-Base interactions energy: -624.334 where: short stacking energy: -285.492 Base-Backbone interact. energy: -0.298 local terms energy: -315.406121 where: bonds (distance) C4'-P energy: -61.073 bonds (distance) P-C4' energy: -63.043 flat angles C4'-P-C4' energy: -56.572 flat angles P-C4'-P energy: -47.808 tors. eta vs tors. theta energy: -86.911 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1032.047986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.047986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.447986 (E_RNA) where: Base-Base interactions energy: -584.161 where: short stacking energy: -274.582 Base-Backbone interact. energy: -0.520 local terms energy: -308.766258 where: bonds (distance) C4'-P energy: -52.456 bonds (distance) P-C4' energy: -58.036 flat angles C4'-P-C4' energy: -65.828 flat angles P-C4'-P energy: -40.395 tors. eta vs tors. theta energy: -92.051 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -984.627097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.627097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.427097 (E_RNA) where: Base-Base interactions energy: -557.550 where: short stacking energy: -255.735 Base-Backbone interact. energy: -0.053 local terms energy: -284.824115 where: bonds (distance) C4'-P energy: -51.378 bonds (distance) P-C4' energy: -57.411 flat angles C4'-P-C4' energy: -59.849 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -79.830 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -986.373035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.373035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.973035 (E_RNA) where: Base-Base interactions energy: -570.367 where: short stacking energy: -258.314 Base-Backbone interact. energy: 0.092 local terms energy: -275.698244 where: bonds (distance) C4'-P energy: -50.604 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -59.499 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -78.495 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -912.491773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.491773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.491773 (E_RNA) where: Base-Base interactions energy: -514.960 where: short stacking energy: -224.302 Base-Backbone interact. energy: -0.709 local terms energy: -252.822618 where: bonds (distance) C4'-P energy: -53.856 bonds (distance) P-C4' energy: -52.517 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -57.787 Dist. restrs. and SS energy: -144.000 (S_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: 114 Temperature: 1.150000 Total energy: -863.582171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.582171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.582171 (E_RNA) where: Base-Base interactions energy: -458.304 where: short stacking energy: -195.475 Base-Backbone interact. energy: -1.344 local terms energy: -259.934420 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -56.934 flat angles C4'-P-C4' energy: -63.360 flat angles P-C4'-P energy: -45.977 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: -144.000 (S_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: 114 Temperature: 1.200000 Total energy: -816.637549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.637549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.837549 (E_RNA) where: Base-Base interactions energy: -454.937 where: short stacking energy: -190.227 Base-Backbone interact. energy: 0.206 local terms energy: -225.106218 where: bonds (distance) C4'-P energy: -48.072 bonds (distance) P-C4' energy: -53.758 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -36.920 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -780.155619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.155619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.155619 (E_RNA) where: Base-Base interactions energy: -416.484 where: short stacking energy: -175.991 Base-Backbone interact. energy: -1.000 local terms energy: -218.670961 where: bonds (distance) C4'-P energy: -52.647 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -48.585 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -760.824364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.824364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.624364 (E_RNA) where: Base-Base interactions energy: -395.800 where: short stacking energy: -161.392 Base-Backbone interact. energy: -1.916 local terms energy: -220.908571 where: bonds (distance) C4'-P energy: -50.039 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -55.445 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -777.123938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.123938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.723938 (E_RNA) where: Base-Base interactions energy: -418.287 where: short stacking energy: -170.773 Base-Backbone interact. energy: -1.918 local terms energy: -216.518601 where: bonds (distance) C4'-P energy: -52.065 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1085.227024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.227024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.227024 (E_RNA) where: Base-Base interactions energy: -638.255 where: short stacking energy: -298.509 Base-Backbone interact. energy: 1.577 local terms energy: -304.549787 where: bonds (distance) C4'-P energy: -51.990 bonds (distance) P-C4' energy: -60.438 flat angles C4'-P-C4' energy: -61.283 flat angles P-C4'-P energy: -41.781 tors. eta vs tors. theta energy: -89.058 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1042.201807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.201807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.001807 (E_RNA) where: Base-Base interactions energy: -590.922 where: short stacking energy: -271.616 Base-Backbone interact. energy: 0.236 local terms energy: -309.315296 where: bonds (distance) C4'-P energy: -54.613 bonds (distance) P-C4' energy: -55.728 flat angles C4'-P-C4' energy: -68.465 flat angles P-C4'-P energy: -45.703 tors. eta vs tors. theta energy: -84.807 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1005.643578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.643578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.243578 (E_RNA) where: Base-Base interactions energy: -574.246 where: short stacking energy: -259.429 Base-Backbone interact. energy: 0.247 local terms energy: -291.245385 where: bonds (distance) C4'-P energy: -49.662 bonds (distance) P-C4' energy: -59.321 flat angles C4'-P-C4' energy: -62.757 flat angles P-C4'-P energy: -38.152 tors. eta vs tors. theta energy: -81.353 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -965.731358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.731358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.531358 (E_RNA) where: Base-Base interactions energy: -553.994 where: short stacking energy: -241.901 Base-Backbone interact. energy: -1.706 local terms energy: -267.831507 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -56.311 flat angles C4'-P-C4' energy: -56.957 flat angles P-C4'-P energy: -37.461 tors. eta vs tors. theta energy: -70.854 Dist. restrs. and SS energy: -142.200 (S_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: 115 Temperature: 1.100000 Total energy: -920.965829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.965829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.765829 (E_RNA) where: Base-Base interactions energy: -518.335 where: short stacking energy: -210.233 Base-Backbone interact. energy: -1.063 local terms energy: -259.368121 where: bonds (distance) C4'-P energy: -55.841 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -59.660 flat angles P-C4'-P energy: -41.888 tors. eta vs tors. theta energy: -52.457 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -882.145262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.145262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.545262 (E_RNA) where: Base-Base interactions energy: -481.627 where: short stacking energy: -216.058 Base-Backbone interact. energy: -1.194 local terms energy: -260.723923 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -57.764 flat angles C4'-P-C4' energy: -59.724 flat angles P-C4'-P energy: -43.248 tors. eta vs tors. theta energy: -55.825 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -828.967789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.967789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.567789 (E_RNA) where: Base-Base interactions energy: -445.345 where: short stacking energy: -203.039 Base-Backbone interact. energy: -0.893 local terms energy: -242.330220 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -64.064 flat angles P-C4'-P energy: -40.614 tors. eta vs tors. theta energy: -52.441 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -789.731333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.731333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.131333 (E_RNA) where: Base-Base interactions energy: -420.557 where: short stacking energy: -176.331 Base-Backbone interact. energy: -0.570 local terms energy: -230.005042 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -51.138 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -786.507256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.507256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.307256 (E_RNA) where: Base-Base interactions energy: -428.671 where: short stacking energy: -189.340 Base-Backbone interact. energy: 0.563 local terms energy: -216.198945 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -54.892 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -792.211402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.211402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.811402 (E_RNA) where: Base-Base interactions energy: -447.408 where: short stacking energy: -198.678 Base-Backbone interact. energy: -0.232 local terms energy: -204.171921 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -51.142 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1067.721653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.721653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.721653 (E_RNA) where: Base-Base interactions energy: -614.723 where: short stacking energy: -286.602 Base-Backbone interact. energy: -0.829 local terms energy: -308.169503 where: bonds (distance) C4'-P energy: -56.935 bonds (distance) P-C4' energy: -55.865 flat angles C4'-P-C4' energy: -67.580 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -90.105 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -1035.280576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.280576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.280576 (E_RNA) where: Base-Base interactions energy: -584.673 where: short stacking energy: -267.589 Base-Backbone interact. energy: -0.108 local terms energy: -306.499385 where: bonds (distance) C4'-P energy: -51.897 bonds (distance) P-C4' energy: -61.553 flat angles C4'-P-C4' energy: -63.551 flat angles P-C4'-P energy: -45.034 tors. eta vs tors. theta energy: -84.465 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1002.151130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.151130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.951130 (E_RNA) where: Base-Base interactions energy: -573.229 where: short stacking energy: -267.071 Base-Backbone interact. energy: -2.152 local terms energy: -284.569955 where: bonds (distance) C4'-P energy: -55.645 bonds (distance) P-C4' energy: -52.353 flat angles C4'-P-C4' energy: -59.414 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -78.324 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -968.160713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.160713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.960713 (E_RNA) where: Base-Base interactions energy: -569.210 where: short stacking energy: -266.580 Base-Backbone interact. energy: 0.349 local terms energy: -257.099800 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -59.748 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -73.898 Dist. restrs. and SS energy: -142.200 (S_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: 116 Temperature: 1.100000 Total energy: -920.285329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.285329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.085329 (E_RNA) where: Base-Base interactions energy: -513.664 where: short stacking energy: -223.568 Base-Backbone interact. energy: 0.263 local terms energy: -264.683685 where: bonds (distance) C4'-P energy: -53.863 bonds (distance) P-C4' energy: -59.645 flat angles C4'-P-C4' energy: -55.534 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -61.563 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -891.061089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.061089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.861089 (E_RNA) where: Base-Base interactions energy: -493.030 where: short stacking energy: -231.707 Base-Backbone interact. energy: -0.428 local terms energy: -255.403025 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -54.590 flat angles C4'-P-C4' energy: -59.936 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -64.230 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -798.561224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.561224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.561224 (E_RNA) where: Base-Base interactions energy: -418.916 where: short stacking energy: -178.916 Base-Backbone interact. energy: -0.498 local terms energy: -235.147391 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -56.998 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -39.346 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: -144.000 (S_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: 116 Temperature: 1.250000 Total energy: -815.970342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.970342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.170342 (E_RNA) where: Base-Base interactions energy: -438.717 where: short stacking energy: -193.277 Base-Backbone interact. energy: -0.523 local terms energy: -239.929925 where: bonds (distance) C4'-P energy: -48.061 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -57.855 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -57.411 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -782.611552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.611552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.011552 (E_RNA) where: Base-Base interactions energy: -430.831 where: short stacking energy: -164.233 Base-Backbone interact. energy: 0.925 local terms energy: -214.105664 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -50.546 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -42.421 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -747.652847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.652847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.052847 (E_RNA) where: Base-Base interactions energy: -420.915 where: short stacking energy: -167.114 Base-Backbone interact. energy: -2.621 local terms energy: -185.516487 where: bonds (distance) C4'-P energy: -50.229 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1073.078040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.078040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.078040 (E_RNA) where: Base-Base interactions energy: -608.495 where: short stacking energy: -285.675 Base-Backbone interact. energy: -1.172 local terms energy: -319.411285 where: bonds (distance) C4'-P energy: -58.382 bonds (distance) P-C4' energy: -61.701 flat angles C4'-P-C4' energy: -66.479 flat angles P-C4'-P energy: -45.973 tors. eta vs tors. theta energy: -86.877 Dist. restrs. and SS energy: -144.000 (S_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: 117 Temperature: 0.950000 Total energy: -1002.068336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.068336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.468336 (E_RNA) where: Base-Base interactions energy: -574.809 where: short stacking energy: -257.686 Base-Backbone interact. energy: -2.030 local terms energy: -286.628892 where: bonds (distance) C4'-P energy: -54.340 bonds (distance) P-C4' energy: -65.267 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -45.599 tors. eta vs tors. theta energy: -70.657 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1006.820662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.820662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.620662 (E_RNA) where: Base-Base interactions energy: -574.084 where: short stacking energy: -260.635 Base-Backbone interact. energy: -0.264 local terms energy: -290.273080 where: bonds (distance) C4'-P energy: -53.576 bonds (distance) P-C4' energy: -52.289 flat angles C4'-P-C4' energy: -69.415 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -74.939 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -949.913049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.913049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.513049 (E_RNA) where: Base-Base interactions energy: -542.114 where: short stacking energy: -222.167 Base-Backbone interact. energy: -0.168 local terms energy: -267.231289 where: bonds (distance) C4'-P energy: -54.728 bonds (distance) P-C4' energy: -54.243 flat angles C4'-P-C4' energy: -56.088 flat angles P-C4'-P energy: -44.146 tors. eta vs tors. theta energy: -58.025 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -910.638624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.638624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.238624 (E_RNA) where: Base-Base interactions energy: -491.712 where: short stacking energy: -222.451 Base-Backbone interact. energy: -1.482 local terms energy: -277.044743 where: bonds (distance) C4'-P energy: -55.564 bonds (distance) P-C4' energy: -51.586 flat angles C4'-P-C4' energy: -58.413 flat angles P-C4'-P energy: -46.330 tors. eta vs tors. theta energy: -65.152 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -890.036015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.036015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.436015 (E_RNA) where: Base-Base interactions energy: -503.478 where: short stacking energy: -215.197 Base-Backbone interact. energy: -0.497 local terms energy: -247.461328 where: bonds (distance) C4'-P energy: -60.774 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -57.977 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -52.423 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -814.596710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.596710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.996710 (E_RNA) where: Base-Base interactions energy: -454.087 where: short stacking energy: -190.147 Base-Backbone interact. energy: -1.107 local terms energy: -220.802381 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -48.032 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: -138.600 (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: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -806.063874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.063874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.863874 (E_RNA) where: Base-Base interactions energy: -427.692 where: short stacking energy: -160.382 Base-Backbone interact. energy: 1.190 local terms energy: -237.361334 where: bonds (distance) C4'-P energy: -58.015 bonds (distance) P-C4' energy: -49.184 flat angles C4'-P-C4' energy: -59.708 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -784.427296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.427296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.027296 (E_RNA) where: Base-Base interactions energy: -426.310 where: short stacking energy: -173.253 Base-Backbone interact. energy: -1.318 local terms energy: -216.399300 where: bonds (distance) C4'-P energy: -48.005 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -47.561 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -778.423172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.423172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.823172 (E_RNA) where: Base-Base interactions energy: -420.627 where: short stacking energy: -172.645 Base-Backbone interact. energy: -0.775 local terms energy: -218.421487 where: bonds (distance) C4'-P energy: -52.552 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -50.336 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1073.557746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.557746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.557746 (E_RNA) where: Base-Base interactions energy: -609.476 where: short stacking energy: -282.950 Base-Backbone interact. energy: -0.627 local terms energy: -319.454227 where: bonds (distance) C4'-P energy: -61.824 bonds (distance) P-C4' energy: -60.210 flat angles C4'-P-C4' energy: -69.860 flat angles P-C4'-P energy: -42.897 tors. eta vs tors. theta energy: -84.663 Dist. restrs. and SS energy: -144.000 (S_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: 118 Temperature: 0.950000 Total energy: -1027.422575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.422575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.222575 (E_RNA) where: Base-Base interactions energy: -597.623 where: short stacking energy: -268.669 Base-Backbone interact. energy: 1.095 local terms energy: -288.694789 where: bonds (distance) C4'-P energy: -56.687 bonds (distance) P-C4' energy: -55.238 flat angles C4'-P-C4' energy: -64.005 flat angles P-C4'-P energy: -39.188 tors. eta vs tors. theta energy: -73.576 Dist. restrs. and SS energy: -142.200 (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: 118 Temperature: 1.000000 Total energy: -1003.736840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.736840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.736840 (E_RNA) where: Base-Base interactions energy: -569.851 where: short stacking energy: -270.712 Base-Backbone interact. energy: -0.141 local terms energy: -289.744935 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -53.325 flat angles C4'-P-C4' energy: -64.259 flat angles P-C4'-P energy: -48.008 tors. eta vs tors. theta energy: -76.931 Dist. restrs. and SS energy: -144.000 (S_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: 118 Temperature: 1.050000 Total energy: -914.495320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.495320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.295320 (E_RNA) where: Base-Base interactions energy: -508.815 where: short stacking energy: -220.454 Base-Backbone interact. energy: -2.348 local terms energy: -261.132101 where: bonds (distance) C4'-P energy: -55.566 bonds (distance) P-C4' energy: -58.011 flat angles C4'-P-C4' energy: -55.354 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -55.564 Dist. restrs. and SS energy: -142.200 (S_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: 118 Temperature: 1.100000 Total energy: -901.578522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.578522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.378522 (E_RNA) where: Base-Base interactions energy: -494.325 where: short stacking energy: -206.412 Base-Backbone interact. energy: -2.288 local terms energy: -262.765757 where: bonds (distance) C4'-P energy: -51.025 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -55.494 flat angles P-C4'-P energy: -45.286 tors. eta vs tors. theta energy: -62.102 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -868.176947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.176947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.976947 (E_RNA) where: Base-Base interactions energy: -496.014 where: short stacking energy: -206.669 Base-Backbone interact. energy: -0.789 local terms energy: -229.174573 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -52.412 flat angles C4'-P-C4' energy: -58.438 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -810.058286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.058286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.058286 (E_RNA) where: Base-Base interactions energy: -436.858 where: short stacking energy: -191.133 Base-Backbone interact. energy: -1.373 local terms energy: -227.827119 where: bonds (distance) C4'-P energy: -55.604 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: -144.000 (S_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: 118 Temperature: 1.250000 Total energy: -838.278048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.278048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.078048 (E_RNA) where: Base-Base interactions energy: -455.043 where: short stacking energy: -205.892 Base-Backbone interact. energy: -0.640 local terms energy: -240.394387 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -57.362 flat angles C4'-P-C4' energy: -56.824 flat angles P-C4'-P energy: -38.230 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -795.170396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.170396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.170396 (E_RNA) where: Base-Base interactions energy: -436.337 where: short stacking energy: -189.524 Base-Backbone interact. energy: -0.357 local terms energy: -214.476151 where: bonds (distance) C4'-P energy: -36.468 bonds (distance) P-C4' energy: -55.912 flat angles C4'-P-C4' energy: -58.605 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: -144.000 (S_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: 118 Temperature: 1.350000 Total energy: -739.807376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.807376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.407376 (E_RNA) where: Base-Base interactions energy: -409.012 where: short stacking energy: -158.170 Base-Backbone interact. energy: -0.754 local terms energy: -189.641156 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1050.646463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.646463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.646463 (E_RNA) where: Base-Base interactions energy: -611.053 where: short stacking energy: -290.723 Base-Backbone interact. energy: -1.220 local terms energy: -294.372792 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -61.971 flat angles C4'-P-C4' energy: -62.217 flat angles P-C4'-P energy: -42.411 tors. eta vs tors. theta energy: -79.753 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1028.701418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.701418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.301418 (E_RNA) where: Base-Base interactions energy: -584.245 where: short stacking energy: -264.176 Base-Backbone interact. energy: -0.867 local terms energy: -303.189367 where: bonds (distance) C4'-P energy: -55.615 bonds (distance) P-C4' energy: -55.958 flat angles C4'-P-C4' energy: -61.755 flat angles P-C4'-P energy: -48.371 tors. eta vs tors. theta energy: -81.491 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -996.779860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.779860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.779860 (E_RNA) where: Base-Base interactions energy: -563.836 where: short stacking energy: -264.809 Base-Backbone interact. energy: 1.879 local terms energy: -290.823463 where: bonds (distance) C4'-P energy: -52.236 bonds (distance) P-C4' energy: -54.192 flat angles C4'-P-C4' energy: -63.773 flat angles P-C4'-P energy: -45.436 tors. eta vs tors. theta energy: -75.187 Dist. restrs. and SS energy: -144.000 (S_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: 119 Temperature: 1.050000 Total energy: -941.417632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.417632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.217632 (E_RNA) where: Base-Base interactions energy: -535.496 where: short stacking energy: -231.690 Base-Backbone interact. energy: -0.664 local terms energy: -263.058077 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -53.650 flat angles C4'-P-C4' energy: -61.245 flat angles P-C4'-P energy: -39.183 tors. eta vs tors. theta energy: -70.022 Dist. restrs. and SS energy: -142.200 (S_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: 119 Temperature: 1.100000 Total energy: -865.147483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.147483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.947483 (E_RNA) where: Base-Base interactions energy: -481.445 where: short stacking energy: -189.965 Base-Backbone interact. energy: 0.508 local terms energy: -242.010766 where: bonds (distance) C4'-P energy: -59.200 bonds (distance) P-C4' energy: -51.409 flat angles C4'-P-C4' energy: -59.278 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -829.788103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.788103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.588103 (E_RNA) where: Base-Base interactions energy: -437.586 where: short stacking energy: -198.711 Base-Backbone interact. energy: -0.629 local terms energy: -249.372747 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -53.855 flat angles C4'-P-C4' energy: -56.293 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -61.049 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -843.600334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.600334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.400334 (E_RNA) where: Base-Base interactions energy: -461.962 where: short stacking energy: -185.227 Base-Backbone interact. energy: -1.129 local terms energy: -238.309166 where: bonds (distance) C4'-P energy: -50.702 bonds (distance) P-C4' energy: -56.073 flat angles C4'-P-C4' energy: -56.828 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -764.861558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.861558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.261558 (E_RNA) where: Base-Base interactions energy: -415.245 where: short stacking energy: -171.019 Base-Backbone interact. energy: 1.572 local terms energy: -212.588084 where: bonds (distance) C4'-P energy: -51.991 bonds (distance) P-C4' energy: -48.389 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -779.782142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.782142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.582142 (E_RNA) where: Base-Base interactions energy: -428.585 where: short stacking energy: -172.514 Base-Backbone interact. energy: -0.507 local terms energy: -208.489945 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -54.176 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -729.533374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.533374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.133374 (E_RNA) where: Base-Base interactions energy: -390.385 where: short stacking energy: -168.205 Base-Backbone interact. energy: 1.863 local terms energy: -200.611293 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -49.167 flat angles C4'-P-C4' energy: -53.072 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -31.084 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1059.803175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.803175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.603175 (E_RNA) where: Base-Base interactions energy: -591.028 where: short stacking energy: -291.927 Base-Backbone interact. energy: 0.310 local terms energy: -326.885016 where: bonds (distance) C4'-P energy: -57.757 bonds (distance) P-C4' energy: -63.410 flat angles C4'-P-C4' energy: -70.224 flat angles P-C4'-P energy: -49.165 tors. eta vs tors. theta energy: -86.329 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1011.623513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.623513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.623513 (E_RNA) where: Base-Base interactions energy: -581.459 where: short stacking energy: -260.079 Base-Backbone interact. energy: -0.693 local terms energy: -285.471018 where: bonds (distance) C4'-P energy: -48.603 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -64.786 flat angles P-C4'-P energy: -46.119 tors. eta vs tors. theta energy: -82.368 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -994.596466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.596466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.196466 (E_RNA) where: Base-Base interactions energy: -571.625 where: short stacking energy: -237.582 Base-Backbone interact. energy: 1.082 local terms energy: -283.653673 where: bonds (distance) C4'-P energy: -48.954 bonds (distance) P-C4' energy: -52.845 flat angles C4'-P-C4' energy: -64.108 flat angles P-C4'-P energy: -42.027 tors. eta vs tors. theta energy: -75.720 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -958.833164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.833164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.233164 (E_RNA) where: Base-Base interactions energy: -531.234 where: short stacking energy: -245.471 Base-Backbone interact. energy: -0.015 local terms energy: -288.984691 where: bonds (distance) C4'-P energy: -57.083 bonds (distance) P-C4' energy: -53.500 flat angles C4'-P-C4' energy: -63.341 flat angles P-C4'-P energy: -43.655 tors. eta vs tors. theta energy: -71.405 Dist. restrs. and SS energy: -138.600 (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: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -873.409507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.409507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.409507 (E_RNA) where: Base-Base interactions energy: -474.651 where: short stacking energy: -211.803 Base-Backbone interact. energy: 0.430 local terms energy: -255.188407 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -54.168 flat angles C4'-P-C4' energy: -59.709 flat angles P-C4'-P energy: -44.213 tors. eta vs tors. theta energy: -54.283 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -858.172090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.172090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.772090 (E_RNA) where: Base-Base interactions energy: -472.844 where: short stacking energy: -214.688 Base-Backbone interact. energy: 2.229 local terms energy: -247.156553 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -54.048 flat angles C4'-P-C4' energy: -55.209 flat angles P-C4'-P energy: -38.130 tors. eta vs tors. theta energy: -56.234 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -850.749046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.749046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.149046 (E_RNA) where: Base-Base interactions energy: -486.829 where: short stacking energy: -224.281 Base-Backbone interact. energy: 0.744 local terms energy: -226.064404 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -55.705 Dist. restrs. and SS energy: -138.600 (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: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -766.983544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.983544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.783544 (E_RNA) where: Base-Base interactions energy: -398.049 where: short stacking energy: -160.959 Base-Backbone interact. energy: 2.700 local terms energy: -229.434148 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -54.761 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -34.837 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -737.552668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.552668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.352668 (E_RNA) where: Base-Base interactions energy: -391.787 where: short stacking energy: -156.720 Base-Backbone interact. energy: -0.108 local terms energy: -203.457681 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -50.293 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -34.298 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -758.949828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.949828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.549828 (E_RNA) where: Base-Base interactions energy: -416.592 where: short stacking energy: -172.198 Base-Backbone interact. energy: 0.658 local terms energy: -202.615304 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -52.022 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1076.184101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.184101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.984101 (E_RNA) where: Base-Base interactions energy: -615.747 where: short stacking energy: -276.025 Base-Backbone interact. energy: 0.761 local terms energy: -318.998225 where: bonds (distance) C4'-P energy: -57.242 bonds (distance) P-C4' energy: -60.991 flat angles C4'-P-C4' energy: -67.114 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -87.459 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1034.617915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.617915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.217915 (E_RNA) where: Base-Base interactions energy: -575.826 where: short stacking energy: -263.651 Base-Backbone interact. energy: -1.607 local terms energy: -316.784699 where: bonds (distance) C4'-P energy: -64.220 bonds (distance) P-C4' energy: -54.559 flat angles C4'-P-C4' energy: -68.073 flat angles P-C4'-P energy: -49.653 tors. eta vs tors. theta energy: -80.280 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -991.934841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.934841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.734841 (E_RNA) where: Base-Base interactions energy: -561.987 where: short stacking energy: -255.539 Base-Backbone interact. energy: 1.754 local terms energy: -289.502002 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -63.552 flat angles C4'-P-C4' energy: -61.434 flat angles P-C4'-P energy: -39.806 tors. eta vs tors. theta energy: -80.160 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -977.216112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.216112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.016112 (E_RNA) where: Base-Base interactions energy: -539.175 where: short stacking energy: -254.028 Base-Backbone interact. energy: -0.367 local terms energy: -295.474221 where: bonds (distance) C4'-P energy: -54.921 bonds (distance) P-C4' energy: -66.338 flat angles C4'-P-C4' energy: -54.354 flat angles P-C4'-P energy: -41.160 tors. eta vs tors. theta energy: -78.701 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -858.288627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.288627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.088627 (E_RNA) where: Base-Base interactions energy: -464.872 where: short stacking energy: -211.559 Base-Backbone interact. energy: -0.497 local terms energy: -250.719669 where: bonds (distance) C4'-P energy: -51.516 bonds (distance) P-C4' energy: -53.985 flat angles C4'-P-C4' energy: -53.372 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -60.193 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -883.473054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.473054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.073054 (E_RNA) where: Base-Base interactions energy: -495.024 where: short stacking energy: -208.410 Base-Backbone interact. energy: 1.308 local terms energy: -249.357419 where: bonds (distance) C4'-P energy: -59.749 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -49.373 flat angles P-C4'-P energy: -44.347 tors. eta vs tors. theta energy: -54.906 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -828.975128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.975128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.575128 (E_RNA) where: Base-Base interactions energy: -447.773 where: short stacking energy: -191.147 Base-Backbone interact. energy: 2.470 local terms energy: -243.272249 where: bonds (distance) C4'-P energy: -52.188 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -58.637 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -56.666 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -806.033572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.033572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.833572 (E_RNA) where: Base-Base interactions energy: -425.902 where: short stacking energy: -183.250 Base-Backbone interact. energy: 0.156 local terms energy: -238.087223 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -54.387 flat angles C4'-P-C4' energy: -53.562 flat angles P-C4'-P energy: -38.464 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -751.245330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.245330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.645330 (E_RNA) where: Base-Base interactions energy: -412.967 where: short stacking energy: -177.562 Base-Backbone interact. energy: -0.653 local terms energy: -199.024983 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -48.532 flat angles C4'-P-C4' energy: -55.482 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -34.753 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -709.131375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.131375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.331375 (E_RNA) where: Base-Base interactions energy: -389.660 where: short stacking energy: -159.458 Base-Backbone interact. energy: 5.363 local terms energy: -197.034497 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -50.068 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -30.520 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1050.268545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.268545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.068545 (E_RNA) where: Base-Base interactions energy: -597.310 where: short stacking energy: -284.570 Base-Backbone interact. energy: -1.099 local terms energy: -309.659425 where: bonds (distance) C4'-P energy: -55.070 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -62.894 flat angles P-C4'-P energy: -53.329 tors. eta vs tors. theta energy: -84.617 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1052.154681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.154681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.954681 (E_RNA) where: Base-Base interactions energy: -607.123 where: short stacking energy: -273.433 Base-Backbone interact. energy: -0.948 local terms energy: -301.883515 where: bonds (distance) C4'-P energy: -56.383 bonds (distance) P-C4' energy: -56.273 flat angles C4'-P-C4' energy: -63.980 flat angles P-C4'-P energy: -46.788 tors. eta vs tors. theta energy: -78.460 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1010.052737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.052737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.052737 (E_RNA) where: Base-Base interactions energy: -578.574 where: short stacking energy: -263.690 Base-Backbone interact. energy: -0.340 local terms energy: -287.138925 where: bonds (distance) C4'-P energy: -56.831 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -59.278 flat angles P-C4'-P energy: -42.614 tors. eta vs tors. theta energy: -79.492 Dist. restrs. and SS energy: -144.000 (S_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: -987.057239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.057239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.657239 (E_RNA) where: Base-Base interactions energy: -550.844 where: short stacking energy: -248.137 Base-Backbone interact. energy: -0.882 local terms energy: -294.931427 where: bonds (distance) C4'-P energy: -59.906 bonds (distance) P-C4' energy: -56.151 flat angles C4'-P-C4' energy: -59.552 flat angles P-C4'-P energy: -45.947 tors. eta vs tors. theta energy: -73.376 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -889.221731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.221731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.421731 (E_RNA) where: Base-Base interactions energy: -487.207 where: short stacking energy: -212.700 Base-Backbone interact. energy: -0.678 local terms energy: -264.535896 where: bonds (distance) C4'-P energy: -53.828 bonds (distance) P-C4' energy: -62.451 flat angles C4'-P-C4' energy: -61.635 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -57.218 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -837.500201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.500201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.700201 (E_RNA) where: Base-Base interactions energy: -476.374 where: short stacking energy: -206.038 Base-Backbone interact. energy: 0.376 local terms energy: -224.702054 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -48.976 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -54.024 Dist. restrs. and SS energy: -136.800 (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: 122 Temperature: 1.200000 Total energy: -845.470195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.470195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.870195 (E_RNA) where: Base-Base interactions energy: -470.020 where: short stacking energy: -197.805 Base-Backbone interact. energy: 1.426 local terms energy: -238.276828 where: bonds (distance) C4'-P energy: -48.870 bonds (distance) P-C4' energy: -51.806 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -56.623 Dist. restrs. and SS energy: -138.600 (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: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -800.976840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.976840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.376840 (E_RNA) where: Base-Base interactions energy: -415.670 where: short stacking energy: -184.157 Base-Backbone interact. energy: 1.287 local terms energy: -247.993950 where: bonds (distance) C4'-P energy: -55.592 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -47.465 flat angles P-C4'-P energy: -47.397 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -776.395545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.395545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.995545 (E_RNA) where: Base-Base interactions energy: -418.127 where: short stacking energy: -163.888 Base-Backbone interact. energy: 1.658 local terms energy: -219.526612 where: bonds (distance) C4'-P energy: -47.392 bonds (distance) P-C4' energy: -47.906 flat angles C4'-P-C4' energy: -54.642 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -41.303 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -717.990190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.990190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.790190 (E_RNA) where: Base-Base interactions energy: -376.439 where: short stacking energy: -153.393 Base-Backbone interact. energy: -1.931 local terms energy: -197.420365 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -31.962 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1057.808533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.808533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.808533 (E_RNA) where: Base-Base interactions energy: -618.012 where: short stacking energy: -272.999 Base-Backbone interact. energy: 1.024 local terms energy: -296.821401 where: bonds (distance) C4'-P energy: -56.988 bonds (distance) P-C4' energy: -60.758 flat angles C4'-P-C4' energy: -61.255 flat angles P-C4'-P energy: -39.379 tors. eta vs tors. theta energy: -78.441 Dist. restrs. and SS energy: -144.000 (S_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: 123 Temperature: 0.950000 Total energy: -1033.242557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.242557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.242557 (E_RNA) where: Base-Base interactions energy: -596.269 where: short stacking energy: -262.432 Base-Backbone interact. energy: 0.464 local terms energy: -293.437554 where: bonds (distance) C4'-P energy: -58.674 bonds (distance) P-C4' energy: -53.131 flat angles C4'-P-C4' energy: -63.424 flat angles P-C4'-P energy: -45.013 tors. eta vs tors. theta energy: -73.197 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1007.009386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.009386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.009386 (E_RNA) where: Base-Base interactions energy: -569.418 where: short stacking energy: -256.586 Base-Backbone interact. energy: 0.375 local terms energy: -293.965879 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -60.200 flat angles C4'-P-C4' energy: -65.906 flat angles P-C4'-P energy: -43.274 tors. eta vs tors. theta energy: -79.287 Dist. restrs. and SS energy: -144.000 (S_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: 123 Temperature: 1.050000 Total energy: -980.731820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.731820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.331820 (E_RNA) where: Base-Base interactions energy: -547.437 where: short stacking energy: -244.189 Base-Backbone interact. energy: 1.510 local terms energy: -294.405124 where: bonds (distance) C4'-P energy: -57.705 bonds (distance) P-C4' energy: -53.324 flat angles C4'-P-C4' energy: -65.082 flat angles P-C4'-P energy: -40.031 tors. eta vs tors. theta energy: -78.263 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -892.640100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.640100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.640100 (E_RNA) where: Base-Base interactions energy: -502.522 where: short stacking energy: -218.425 Base-Backbone interact. energy: -0.380 local terms energy: -245.738701 where: bonds (distance) C4'-P energy: -53.396 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -55.140 flat angles P-C4'-P energy: -36.490 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: -144.000 (S_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: 123 Temperature: 1.150000 Total energy: -849.857519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.857519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.457519 (E_RNA) where: Base-Base interactions energy: -477.958 where: short stacking energy: -183.763 Base-Backbone interact. energy: -0.959 local terms energy: -230.540048 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -47.908 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -833.050441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.050441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.450441 (E_RNA) where: Base-Base interactions energy: -465.042 where: short stacking energy: -180.767 Base-Backbone interact. energy: -1.805 local terms energy: -227.603680 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -52.476 flat angles C4'-P-C4' energy: -53.327 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: -138.600 (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: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -813.214639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.214639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.014639 (E_RNA) where: Base-Base interactions energy: -443.963 where: short stacking energy: -191.254 Base-Backbone interact. energy: 3.590 local terms energy: -230.641417 where: bonds (distance) C4'-P energy: -59.890 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -60.897 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -757.989474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.989474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.789474 (E_RNA) where: Base-Base interactions energy: -406.950 where: short stacking energy: -157.961 Base-Backbone interact. energy: -1.029 local terms energy: -207.811025 where: bonds (distance) C4'-P energy: -44.827 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -37.190 tors. eta vs tors. theta energy: -29.250 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -730.443522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.443522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.043522 (E_RNA) where: Base-Base interactions energy: -386.650 where: short stacking energy: -156.958 Base-Backbone interact. energy: -0.322 local terms energy: -212.071466 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -56.129 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1046.156210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.156210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.956210 (E_RNA) where: Base-Base interactions energy: -601.622 where: short stacking energy: -275.879 Base-Backbone interact. energy: -0.891 local terms energy: -301.443386 where: bonds (distance) C4'-P energy: -57.236 bonds (distance) P-C4' energy: -59.581 flat angles C4'-P-C4' energy: -62.299 flat angles P-C4'-P energy: -45.572 tors. eta vs tors. theta energy: -76.756 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1045.234997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.234997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.234997 (E_RNA) where: Base-Base interactions energy: -589.473 where: short stacking energy: -258.700 Base-Backbone interact. energy: -0.712 local terms energy: -311.049583 where: bonds (distance) C4'-P energy: -57.269 bonds (distance) P-C4' energy: -54.933 flat angles C4'-P-C4' energy: -67.710 flat angles P-C4'-P energy: -40.046 tors. eta vs tors. theta energy: -91.091 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1035.559918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.559918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.359918 (E_RNA) where: Base-Base interactions energy: -588.784 where: short stacking energy: -266.995 Base-Backbone interact. energy: -0.485 local terms energy: -304.090826 where: bonds (distance) C4'-P energy: -51.280 bonds (distance) P-C4' energy: -54.338 flat angles C4'-P-C4' energy: -66.850 flat angles P-C4'-P energy: -46.672 tors. eta vs tors. theta energy: -84.952 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -962.691476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.691476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.491476 (E_RNA) where: Base-Base interactions energy: -554.982 where: short stacking energy: -246.199 Base-Backbone interact. energy: 0.789 local terms energy: -266.298291 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -54.059 flat angles C4'-P-C4' energy: -56.474 flat angles P-C4'-P energy: -41.807 tors. eta vs tors. theta energy: -69.674 Dist. restrs. and SS energy: -142.200 (S_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: 124 Temperature: 1.100000 Total energy: -902.630823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.630823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.630823 (E_RNA) where: Base-Base interactions energy: -502.641 where: short stacking energy: -206.186 Base-Backbone interact. energy: -0.832 local terms energy: -255.158328 where: bonds (distance) C4'-P energy: -52.270 bonds (distance) P-C4' energy: -52.179 flat angles C4'-P-C4' energy: -59.586 flat angles P-C4'-P energy: -38.013 tors. eta vs tors. theta energy: -53.111 Dist. restrs. and SS energy: -144.000 (S_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: 124 Temperature: 1.150000 Total energy: -846.191581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.191581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.991581 (E_RNA) where: Base-Base interactions energy: -471.984 where: short stacking energy: -203.579 Base-Backbone interact. energy: -0.155 local terms energy: -231.852184 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -55.771 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -858.847857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.847857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.447857 (E_RNA) where: Base-Base interactions energy: -502.817 where: short stacking energy: -202.773 Base-Backbone interact. energy: 2.049 local terms energy: -217.680708 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -58.967 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: -140.400 (S_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: 124 Temperature: 1.250000 Total energy: -817.484941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.484941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.284941 (E_RNA) where: Base-Base interactions energy: -435.529 where: short stacking energy: -175.729 Base-Backbone interact. energy: -0.596 local terms energy: -239.160125 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -54.341 flat angles C4'-P-C4' energy: -57.219 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -771.068323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.068323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.668323 (E_RNA) where: Base-Base interactions energy: -418.460 where: short stacking energy: -179.684 Base-Backbone interact. energy: 3.018 local terms energy: -215.226032 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -45.255 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -704.982545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.982545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.382545 (E_RNA) where: Base-Base interactions energy: -382.521 where: short stacking energy: -142.266 Base-Backbone interact. energy: 0.050 local terms energy: -183.912002 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -20.896 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1046.498236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.498236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.298236 (E_RNA) where: Base-Base interactions energy: -593.502 where: short stacking energy: -277.512 Base-Backbone interact. energy: -0.453 local terms energy: -310.343138 where: bonds (distance) C4'-P energy: -55.021 bonds (distance) P-C4' energy: -61.665 flat angles C4'-P-C4' energy: -62.296 flat angles P-C4'-P energy: -43.541 tors. eta vs tors. theta energy: -87.820 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1040.674362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.674362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.674362 (E_RNA) where: Base-Base interactions energy: -585.408 where: short stacking energy: -273.217 Base-Backbone interact. energy: -1.202 local terms energy: -310.064860 where: bonds (distance) C4'-P energy: -59.521 bonds (distance) P-C4' energy: -63.789 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -41.175 tors. eta vs tors. theta energy: -89.778 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -999.665780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.665780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.665780 (E_RNA) where: Base-Base interactions energy: -577.834 where: short stacking energy: -244.348 Base-Backbone interact. energy: 1.774 local terms energy: -279.605931 where: bonds (distance) C4'-P energy: -55.701 bonds (distance) P-C4' energy: -52.953 flat angles C4'-P-C4' energy: -54.433 flat angles P-C4'-P energy: -40.394 tors. eta vs tors. theta energy: -76.124 Dist. restrs. and SS energy: -144.000 (S_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: 125 Temperature: 1.050000 Total energy: -994.291114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.291114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.091114 (E_RNA) where: Base-Base interactions energy: -581.243 where: short stacking energy: -270.839 Base-Backbone interact. energy: -1.106 local terms energy: -269.742275 where: bonds (distance) C4'-P energy: -53.133 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -65.445 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -74.044 Dist. restrs. and SS energy: -142.200 (S_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: 125 Temperature: 1.100000 Total energy: -893.557140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.557140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.157140 (E_RNA) where: Base-Base interactions energy: -483.111 where: short stacking energy: -207.316 Base-Backbone interact. energy: -0.727 local terms energy: -269.319084 where: bonds (distance) C4'-P energy: -52.487 bonds (distance) P-C4' energy: -59.538 flat angles C4'-P-C4' energy: -60.557 flat angles P-C4'-P energy: -42.625 tors. eta vs tors. theta energy: -54.112 Dist. restrs. and SS energy: -140.400 (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: 125 Temperature: 1.150000 Total energy: -873.757175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.757175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.157175 (E_RNA) where: Base-Base interactions energy: -491.132 where: short stacking energy: -217.865 Base-Backbone interact. energy: 0.946 local terms energy: -244.971360 where: bonds (distance) C4'-P energy: -51.123 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -44.461 tors. eta vs tors. theta energy: -53.828 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -827.167669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.167669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.767669 (E_RNA) where: Base-Base interactions energy: -477.979 where: short stacking energy: -191.260 Base-Backbone interact. energy: -0.711 local terms energy: -208.077834 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -56.766 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -41.320 Dist. restrs. and SS energy: -140.400 (S_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: 125 Temperature: 1.250000 Total energy: -827.602628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.602628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.202628 (E_RNA) where: Base-Base interactions energy: -448.562 where: short stacking energy: -199.314 Base-Backbone interact. energy: 0.275 local terms energy: -238.916213 where: bonds (distance) C4'-P energy: -54.550 bonds (distance) P-C4' energy: -54.022 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -787.338231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.338231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.138231 (E_RNA) where: Base-Base interactions energy: -406.030 where: short stacking energy: -170.818 Base-Backbone interact. energy: -0.882 local terms energy: -238.226154 where: bonds (distance) C4'-P energy: -49.277 bonds (distance) P-C4' energy: -52.924 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -39.037 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -769.393886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.393886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.393886 (E_RNA) where: Base-Base interactions energy: -417.197 where: short stacking energy: -178.362 Base-Backbone interact. energy: 0.238 local terms energy: -217.434853 where: bonds (distance) C4'-P energy: -49.140 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -56.773 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: -135.000 (S_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: 126 Temperature: 0.900000 Total energy: -1054.027488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.027488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.027488 (E_RNA) where: Base-Base interactions energy: -596.457 where: short stacking energy: -277.991 Base-Backbone interact. energy: -0.736 local terms energy: -312.834617 where: bonds (distance) C4'-P energy: -59.971 bonds (distance) P-C4' energy: -63.880 flat angles C4'-P-C4' energy: -70.896 flat angles P-C4'-P energy: -40.166 tors. eta vs tors. theta energy: -77.921 Dist. restrs. and SS energy: -144.000 (S_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: 126 Temperature: 0.950000 Total energy: -1031.411062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.411062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.411062 (E_RNA) where: Base-Base interactions energy: -588.414 where: short stacking energy: -268.803 Base-Backbone interact. energy: 0.815 local terms energy: -299.812640 where: bonds (distance) C4'-P energy: -50.939 bonds (distance) P-C4' energy: -57.927 flat angles C4'-P-C4' energy: -62.617 flat angles P-C4'-P energy: -44.713 tors. eta vs tors. theta energy: -83.617 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1006.187386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.187386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.787386 (E_RNA) where: Base-Base interactions energy: -579.892 where: short stacking energy: -251.049 Base-Backbone interact. energy: -0.807 local terms energy: -285.088670 where: bonds (distance) C4'-P energy: -54.574 bonds (distance) P-C4' energy: -54.466 flat angles C4'-P-C4' energy: -63.413 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -73.636 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -974.869626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.869626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.469626 (E_RNA) where: Base-Base interactions energy: -560.129 where: short stacking energy: -257.985 Base-Backbone interact. energy: -1.124 local terms energy: -273.216498 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -55.203 flat angles C4'-P-C4' energy: -58.888 flat angles P-C4'-P energy: -42.789 tors. eta vs tors. theta energy: -74.230 Dist. restrs. and SS energy: -140.400 (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: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -915.941196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.941196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.541196 (E_RNA) where: Base-Base interactions energy: -520.621 where: short stacking energy: -218.715 Base-Backbone interact. energy: 0.576 local terms energy: -255.495852 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -58.644 flat angles C4'-P-C4' energy: -59.168 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -56.193 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -881.720137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.720137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.320137 (E_RNA) where: Base-Base interactions energy: -492.141 where: short stacking energy: -216.792 Base-Backbone interact. energy: 1.153 local terms energy: -250.331347 where: bonds (distance) C4'-P energy: -54.773 bonds (distance) P-C4' energy: -52.139 flat angles C4'-P-C4' energy: -62.071 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -825.194432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.194432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.994432 (E_RNA) where: Base-Base interactions energy: -446.455 where: short stacking energy: -193.140 Base-Backbone interact. energy: -0.675 local terms energy: -235.863771 where: bonds (distance) C4'-P energy: -47.143 bonds (distance) P-C4' energy: -49.073 flat angles C4'-P-C4' energy: -54.279 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: -142.200 (S_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: 126 Temperature: 1.250000 Total energy: -795.710433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.710433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.310433 (E_RNA) where: Base-Base interactions energy: -418.282 where: short stacking energy: -179.722 Base-Backbone interact. energy: 0.789 local terms energy: -237.817745 where: bonds (distance) C4'-P energy: -48.290 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -59.699 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -802.062874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.062874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.462874 (E_RNA) where: Base-Base interactions energy: -432.024 where: short stacking energy: -181.459 Base-Backbone interact. energy: -0.749 local terms energy: -230.689323 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -49.993 flat angles P-C4'-P energy: -38.583 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -767.422545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.422545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.022545 (E_RNA) where: Base-Base interactions energy: -421.150 where: short stacking energy: -175.187 Base-Backbone interact. energy: -0.815 local terms energy: -205.057695 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -43.614 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1047.292555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.292555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.092555 (E_RNA) where: Base-Base interactions energy: -603.872 where: short stacking energy: -243.903 Base-Backbone interact. energy: -0.674 local terms energy: -300.547035 where: bonds (distance) C4'-P energy: -54.160 bonds (distance) P-C4' energy: -65.170 flat angles C4'-P-C4' energy: -58.224 flat angles P-C4'-P energy: -47.812 tors. eta vs tors. theta energy: -75.180 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1049.628273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.628273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.228273 (E_RNA) where: Base-Base interactions energy: -599.725 where: short stacking energy: -296.815 Base-Backbone interact. energy: -0.120 local terms energy: -309.383103 where: bonds (distance) C4'-P energy: -57.509 bonds (distance) P-C4' energy: -52.199 flat angles C4'-P-C4' energy: -64.422 flat angles P-C4'-P energy: -47.823 tors. eta vs tors. theta energy: -87.430 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1011.374529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.374529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.374529 (E_RNA) where: Base-Base interactions energy: -572.418 where: short stacking energy: -243.200 Base-Backbone interact. energy: -1.155 local terms energy: -293.801310 where: bonds (distance) C4'-P energy: -52.309 bonds (distance) P-C4' energy: -54.769 flat angles C4'-P-C4' energy: -68.819 flat angles P-C4'-P energy: -42.614 tors. eta vs tors. theta energy: -75.291 Dist. restrs. and SS energy: -144.000 (S_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: 127 Temperature: 1.050000 Total energy: -956.695103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.695103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.495103 (E_RNA) where: Base-Base interactions energy: -537.590 where: short stacking energy: -248.118 Base-Backbone interact. energy: -0.440 local terms energy: -276.464683 where: bonds (distance) C4'-P energy: -49.895 bonds (distance) P-C4' energy: -61.382 flat angles C4'-P-C4' energy: -56.338 flat angles P-C4'-P energy: -41.048 tors. eta vs tors. theta energy: -67.802 Dist. restrs. and SS energy: -142.200 (S_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: 127 Temperature: 1.100000 Total energy: -939.816382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.816382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.416382 (E_RNA) where: Base-Base interactions energy: -540.104 where: short stacking energy: -234.754 Base-Backbone interact. energy: -0.261 local terms energy: -259.051377 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -57.560 flat angles C4'-P-C4' energy: -57.489 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -70.022 Dist. restrs. and SS energy: -140.400 (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: 127 Temperature: 1.150000 Total energy: -839.710457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.710457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.510457 (E_RNA) where: Base-Base interactions energy: -466.954 where: short stacking energy: -196.016 Base-Backbone interact. energy: 0.954 local terms energy: -231.511043 where: bonds (distance) C4'-P energy: -50.286 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -56.469 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -839.756976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.756976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.556976 (E_RNA) where: Base-Base interactions energy: -460.868 where: short stacking energy: -193.123 Base-Backbone interact. energy: 0.320 local terms energy: -237.009074 where: bonds (distance) C4'-P energy: -48.029 bonds (distance) P-C4' energy: -55.712 flat angles C4'-P-C4' energy: -49.109 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: -142.200 (S_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: 127 Temperature: 1.250000 Total energy: -785.211996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.211996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.411996 (E_RNA) where: Base-Base interactions energy: -421.388 where: short stacking energy: -175.616 Base-Backbone interact. energy: 0.251 local terms energy: -227.275378 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -53.182 flat angles P-C4'-P energy: -42.862 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -762.413816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.413816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.413816 (E_RNA) where: Base-Base interactions energy: -398.529 where: short stacking energy: -162.826 Base-Backbone interact. energy: 3.863 local terms energy: -223.748581 where: bonds (distance) C4'-P energy: -49.403 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -36.983 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -744.251726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.251726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.451726 (E_RNA) where: Base-Base interactions energy: -399.914 where: short stacking energy: -162.939 Base-Backbone interact. energy: 3.014 local terms energy: -210.552119 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -48.358 flat angles C4'-P-C4' energy: -52.859 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1033.726749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.726749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.126749 (E_RNA) where: Base-Base interactions energy: -609.773 where: short stacking energy: -270.800 Base-Backbone interact. energy: -0.273 local terms energy: -285.080296 where: bonds (distance) C4'-P energy: -52.548 bonds (distance) P-C4' energy: -59.754 flat angles C4'-P-C4' energy: -60.681 flat angles P-C4'-P energy: -39.619 tors. eta vs tors. theta energy: -72.478 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1038.617653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.617653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.617653 (E_RNA) where: Base-Base interactions energy: -603.233 where: short stacking energy: -281.487 Base-Backbone interact. energy: 0.715 local terms energy: -292.099067 where: bonds (distance) C4'-P energy: -46.961 bonds (distance) P-C4' energy: -55.742 flat angles C4'-P-C4' energy: -68.042 flat angles P-C4'-P energy: -38.694 tors. eta vs tors. theta energy: -82.661 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1007.739265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.739265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.539265 (E_RNA) where: Base-Base interactions energy: -584.421 where: short stacking energy: -267.736 Base-Backbone interact. energy: 1.541 local terms energy: -282.659911 where: bonds (distance) C4'-P energy: -52.122 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -62.563 flat angles P-C4'-P energy: -44.784 tors. eta vs tors. theta energy: -77.312 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -958.470755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.470755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.470755 (E_RNA) where: Base-Base interactions energy: -535.209 where: short stacking energy: -240.295 Base-Backbone interact. energy: -0.570 local terms energy: -278.692539 where: bonds (distance) C4'-P energy: -60.174 bonds (distance) P-C4' energy: -56.011 flat angles C4'-P-C4' energy: -52.310 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -73.964 Dist. restrs. and SS energy: -144.000 (S_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: 128 Temperature: 1.100000 Total energy: -946.824226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.824226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.824226 (E_RNA) where: Base-Base interactions energy: -539.444 where: short stacking energy: -238.670 Base-Backbone interact. energy: 0.145 local terms energy: -263.525912 where: bonds (distance) C4'-P energy: -52.719 bonds (distance) P-C4' energy: -55.939 flat angles C4'-P-C4' energy: -49.332 flat angles P-C4'-P energy: -39.967 tors. eta vs tors. theta energy: -65.570 Dist. restrs. and SS energy: -144.000 (S_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: 128 Temperature: 1.150000 Total energy: -829.786095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.786095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.586095 (E_RNA) where: Base-Base interactions energy: -451.234 where: short stacking energy: -195.789 Base-Backbone interact. energy: -0.777 local terms energy: -235.574492 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -51.737 flat angles C4'-P-C4' energy: -57.028 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -52.541 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -835.837667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.837667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.637667 (E_RNA) where: Base-Base interactions energy: -466.323 where: short stacking energy: -195.062 Base-Backbone interact. energy: 0.142 local terms energy: -227.456552 where: bonds (distance) C4'-P energy: -48.683 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -56.872 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: -142.200 (S_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: 128 Temperature: 1.250000 Total energy: -774.057170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.057170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.457170 (E_RNA) where: Base-Base interactions energy: -412.389 where: short stacking energy: -176.860 Base-Backbone interact. energy: -0.566 local terms energy: -222.501673 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -57.139 flat angles C4'-P-C4' energy: -50.187 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -776.184522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.184522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.384522 (E_RNA) where: Base-Base interactions energy: -426.499 where: short stacking energy: -173.134 Base-Backbone interact. energy: -1.485 local terms energy: -211.401302 where: bonds (distance) C4'-P energy: -42.719 bonds (distance) P-C4' energy: -50.879 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -41.519 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -728.985307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.985307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.785307 (E_RNA) where: Base-Base interactions energy: -377.857 where: short stacking energy: -166.194 Base-Backbone interact. energy: -1.631 local terms energy: -225.297146 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -55.957 flat angles C4'-P-C4' energy: -51.640 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1040.952913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.952913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.552913 (E_RNA) where: Base-Base interactions energy: -593.422 where: short stacking energy: -276.060 Base-Backbone interact. energy: -1.080 local terms energy: -306.051522 where: bonds (distance) C4'-P energy: -58.239 bonds (distance) P-C4' energy: -58.111 flat angles C4'-P-C4' energy: -65.369 flat angles P-C4'-P energy: -40.046 tors. eta vs tors. theta energy: -84.288 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1049.558971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.558971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.158971 (E_RNA) where: Base-Base interactions energy: -601.289 where: short stacking energy: -283.997 Base-Backbone interact. energy: -0.305 local terms energy: -307.565490 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -61.090 flat angles C4'-P-C4' energy: -66.616 flat angles P-C4'-P energy: -47.994 tors. eta vs tors. theta energy: -88.057 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1009.492562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.492562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.092562 (E_RNA) where: Base-Base interactions energy: -579.671 where: short stacking energy: -263.452 Base-Backbone interact. energy: 0.852 local terms energy: -290.273146 where: bonds (distance) C4'-P energy: -48.455 bonds (distance) P-C4' energy: -59.992 flat angles C4'-P-C4' energy: -59.494 flat angles P-C4'-P energy: -41.472 tors. eta vs tors. theta energy: -80.860 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -955.260520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.260520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.860520 (E_RNA) where: Base-Base interactions energy: -537.705 where: short stacking energy: -222.914 Base-Backbone interact. energy: -0.620 local terms energy: -276.535775 where: bonds (distance) C4'-P energy: -58.743 bonds (distance) P-C4' energy: -56.618 flat angles C4'-P-C4' energy: -61.569 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -64.830 Dist. restrs. and SS energy: -140.400 (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: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -931.363215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.363215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.163215 (E_RNA) where: Base-Base interactions energy: -537.639 where: short stacking energy: -219.346 Base-Backbone interact. energy: -0.176 local terms energy: -251.348628 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -54.751 flat angles C4'-P-C4' energy: -52.350 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -58.126 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -874.644226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.644226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.044226 (E_RNA) where: Base-Base interactions energy: -490.101 where: short stacking energy: -210.879 Base-Backbone interact. energy: 0.500 local terms energy: -246.443202 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -60.270 flat angles C4'-P-C4' energy: -56.979 flat angles P-C4'-P energy: -35.943 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -807.058395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.058395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.658395 (E_RNA) where: Base-Base interactions energy: -435.072 where: short stacking energy: -188.423 Base-Backbone interact. energy: 1.891 local terms energy: -233.476671 where: bonds (distance) C4'-P energy: -55.431 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -54.114 flat angles P-C4'-P energy: -38.254 tors. eta vs tors. theta energy: -43.320 Dist. restrs. and SS energy: -140.400 (S_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: 129 Temperature: 1.250000 Total energy: -810.680334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.680334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.280334 (E_RNA) where: Base-Base interactions energy: -436.122 where: short stacking energy: -180.621 Base-Backbone interact. energy: -0.456 local terms energy: -233.702497 where: bonds (distance) C4'-P energy: -60.154 bonds (distance) P-C4' energy: -52.944 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -42.810 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -766.992016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.992016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.792016 (E_RNA) where: Base-Base interactions energy: -431.123 where: short stacking energy: -178.793 Base-Backbone interact. energy: 0.873 local terms energy: -194.542367 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -56.529 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -31.473 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -745.629102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.629102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.829102 (E_RNA) where: Base-Base interactions energy: -395.380 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.754 local terms energy: -212.694904 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1046.070093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.070093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.870093 (E_RNA) where: Base-Base interactions energy: -595.811 where: short stacking energy: -287.508 Base-Backbone interact. energy: -0.263 local terms energy: -307.795622 where: bonds (distance) C4'-P energy: -53.558 bonds (distance) P-C4' energy: -53.535 flat angles C4'-P-C4' energy: -72.303 flat angles P-C4'-P energy: -40.623 tors. eta vs tors. theta energy: -87.775 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1019.623841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.623841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.623841 (E_RNA) where: Base-Base interactions energy: -586.801 where: short stacking energy: -278.149 Base-Backbone interact. energy: 2.577 local terms energy: -291.400599 where: bonds (distance) C4'-P energy: -53.180 bonds (distance) P-C4' energy: -55.089 flat angles C4'-P-C4' energy: -58.620 flat angles P-C4'-P energy: -40.334 tors. eta vs tors. theta energy: -84.178 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1040.723669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.723669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.723669 (E_RNA) where: Base-Base interactions energy: -592.965 where: short stacking energy: -289.432 Base-Backbone interact. energy: -0.608 local terms energy: -303.149906 where: bonds (distance) C4'-P energy: -60.964 bonds (distance) P-C4' energy: -58.988 flat angles C4'-P-C4' energy: -64.231 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -83.108 Dist. restrs. and SS energy: -144.000 (S_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: 130 Temperature: 1.050000 Total energy: -984.399273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.399273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.199273 (E_RNA) where: Base-Base interactions energy: -563.384 where: short stacking energy: -248.246 Base-Backbone interact. energy: 2.745 local terms energy: -281.559839 where: bonds (distance) C4'-P energy: -51.861 bonds (distance) P-C4' energy: -58.657 flat angles C4'-P-C4' energy: -57.382 flat angles P-C4'-P energy: -42.120 tors. eta vs tors. theta energy: -71.540 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -929.150828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.150828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.150828 (E_RNA) where: Base-Base interactions energy: -528.866 where: short stacking energy: -210.681 Base-Backbone interact. energy: 1.417 local terms energy: -257.701646 where: bonds (distance) C4'-P energy: -54.651 bonds (distance) P-C4' energy: -59.812 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -58.675 Dist. restrs. and SS energy: -144.000 (S_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: 130 Temperature: 1.150000 Total energy: -877.963621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.963621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.563621 (E_RNA) where: Base-Base interactions energy: -493.033 where: short stacking energy: -213.094 Base-Backbone interact. energy: -0.478 local terms energy: -244.052954 where: bonds (distance) C4'-P energy: -50.052 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -60.225 flat angles P-C4'-P energy: -38.751 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -820.693943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.693943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.493943 (E_RNA) where: Base-Base interactions energy: -443.010 where: short stacking energy: -196.977 Base-Backbone interact. energy: 0.444 local terms energy: -235.927521 where: bonds (distance) C4'-P energy: -51.603 bonds (distance) P-C4' energy: -56.610 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: -142.200 (S_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: 130 Temperature: 1.250000 Total energy: -806.470046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.470046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.670046 (E_RNA) where: Base-Base interactions energy: -452.914 where: short stacking energy: -210.421 Base-Backbone interact. energy: -0.411 local terms energy: -216.344976 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -52.637 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -53.485 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -755.651929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.651929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.051929 (E_RNA) where: Base-Base interactions energy: -386.903 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.647 local terms energy: -229.502794 where: bonds (distance) C4'-P energy: -51.705 bonds (distance) P-C4' energy: -56.624 flat angles C4'-P-C4' energy: -52.966 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -44.026 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -757.556544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.556544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.556544 (E_RNA) where: Base-Base interactions energy: -394.654 where: short stacking energy: -161.733 Base-Backbone interact. energy: 3.875 local terms energy: -222.777802 where: bonds (distance) C4'-P energy: -49.548 bonds (distance) P-C4' energy: -52.654 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: -144.000 (S_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: 131 Temperature: 0.900000 Total energy: -1073.688620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.688620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.688620 (E_RNA) where: Base-Base interactions energy: -633.845 where: short stacking energy: -279.300 Base-Backbone interact. energy: -0.496 local terms energy: -295.348358 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -56.153 flat angles C4'-P-C4' energy: -66.348 flat angles P-C4'-P energy: -47.426 tors. eta vs tors. theta energy: -79.006 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1026.431655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.431655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.031655 (E_RNA) where: Base-Base interactions energy: -575.540 where: short stacking energy: -260.274 Base-Backbone interact. energy: 0.398 local terms energy: -310.888881 where: bonds (distance) C4'-P energy: -58.731 bonds (distance) P-C4' energy: -57.138 flat angles C4'-P-C4' energy: -64.588 flat angles P-C4'-P energy: -48.412 tors. eta vs tors. theta energy: -82.020 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1008.969860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.969860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.169860 (E_RNA) where: Base-Base interactions energy: -577.346 where: short stacking energy: -266.485 Base-Backbone interact. energy: -0.870 local terms energy: -293.953595 where: bonds (distance) C4'-P energy: -52.581 bonds (distance) P-C4' energy: -60.331 flat angles C4'-P-C4' energy: -63.060 flat angles P-C4'-P energy: -38.334 tors. eta vs tors. theta energy: -79.648 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -982.129420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.129420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.729420 (E_RNA) where: Base-Base interactions energy: -564.268 where: short stacking energy: -243.743 Base-Backbone interact. energy: -0.652 local terms energy: -276.809291 where: bonds (distance) C4'-P energy: -54.615 bonds (distance) P-C4' energy: -52.230 flat angles C4'-P-C4' energy: -58.637 flat angles P-C4'-P energy: -42.604 tors. eta vs tors. theta energy: -68.724 Dist. restrs. and SS energy: -140.400 (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: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -923.738552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.738552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.138552 (E_RNA) where: Base-Base interactions energy: -528.088 where: short stacking energy: -198.721 Base-Backbone interact. energy: -0.339 local terms energy: -256.711397 where: bonds (distance) C4'-P energy: -48.314 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -63.118 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -63.155 Dist. restrs. and SS energy: -138.600 (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: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -833.645756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.645756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.445756 (E_RNA) where: Base-Base interactions energy: -452.994 where: short stacking energy: -192.014 Base-Backbone interact. energy: -0.575 local terms energy: -237.877186 where: bonds (distance) C4'-P energy: -50.510 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -58.005 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -856.903985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.903985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.303985 (E_RNA) where: Base-Base interactions energy: -477.049 where: short stacking energy: -204.378 Base-Backbone interact. energy: -1.069 local terms energy: -240.186125 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -60.334 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: -138.600 (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: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -801.763165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.763165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.563165 (E_RNA) where: Base-Base interactions energy: -422.404 where: short stacking energy: -177.951 Base-Backbone interact. energy: -0.087 local terms energy: -237.072478 where: bonds (distance) C4'-P energy: -55.431 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -53.275 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -747.898545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.898545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.498545 (E_RNA) where: Base-Base interactions energy: -399.029 where: short stacking energy: -169.811 Base-Backbone interact. energy: -0.716 local terms energy: -207.752849 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -37.588 tors. eta vs tors. theta energy: -35.080 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -760.694313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.694313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.094313 (E_RNA) where: Base-Base interactions energy: -392.772 where: short stacking energy: -166.939 Base-Backbone interact. energy: -2.481 local terms energy: -226.841815 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -49.479 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1063.230437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.230437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.030437 (E_RNA) where: Base-Base interactions energy: -616.680 where: short stacking energy: -264.641 Base-Backbone interact. energy: -1.222 local terms energy: -303.127825 where: bonds (distance) C4'-P energy: -62.254 bonds (distance) P-C4' energy: -58.361 flat angles C4'-P-C4' energy: -58.724 flat angles P-C4'-P energy: -41.988 tors. eta vs tors. theta energy: -81.801 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1036.273158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.273158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.473158 (E_RNA) where: Base-Base interactions energy: -577.807 where: short stacking energy: -279.278 Base-Backbone interact. energy: -0.490 local terms energy: -321.175513 where: bonds (distance) C4'-P energy: -64.564 bonds (distance) P-C4' energy: -56.875 flat angles C4'-P-C4' energy: -65.632 flat angles P-C4'-P energy: -48.648 tors. eta vs tors. theta energy: -85.456 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1000.574853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.574853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.774853 (E_RNA) where: Base-Base interactions energy: -579.939 where: short stacking energy: -263.626 Base-Backbone interact. energy: 0.132 local terms energy: -283.968086 where: bonds (distance) C4'-P energy: -58.862 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -62.892 flat angles P-C4'-P energy: -43.552 tors. eta vs tors. theta energy: -77.208 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -989.555600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.555600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.355600 (E_RNA) where: Base-Base interactions energy: -571.822 where: short stacking energy: -265.692 Base-Backbone interact. energy: 0.613 local terms energy: -276.146683 where: bonds (distance) C4'-P energy: -53.518 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -59.817 flat angles P-C4'-P energy: -39.707 tors. eta vs tors. theta energy: -74.186 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -962.319707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.319707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.119707 (E_RNA) where: Base-Base interactions energy: -561.063 where: short stacking energy: -245.001 Base-Backbone interact. energy: -0.138 local terms energy: -258.919055 where: bonds (distance) C4'-P energy: -52.854 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -55.908 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -65.093 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -829.967816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.967816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.967816 (E_RNA) where: Base-Base interactions energy: -454.943 where: short stacking energy: -204.492 Base-Backbone interact. energy: -1.589 local terms energy: -229.436730 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -57.680 flat angles C4'-P-C4' energy: -57.999 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -845.878710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.878710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.078710 (E_RNA) where: Base-Base interactions energy: -450.985 where: short stacking energy: -184.626 Base-Backbone interact. energy: 1.483 local terms energy: -259.577346 where: bonds (distance) C4'-P energy: -48.870 bonds (distance) P-C4' energy: -54.784 flat angles C4'-P-C4' energy: -60.596 flat angles P-C4'-P energy: -39.011 tors. eta vs tors. theta energy: -56.317 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -790.880425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.880425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.080425 (E_RNA) where: Base-Base interactions energy: -439.277 where: short stacking energy: -199.711 Base-Backbone interact. energy: -0.082 local terms energy: -214.720854 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -52.922 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -802.499851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.499851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.099851 (E_RNA) where: Base-Base interactions energy: -442.917 where: short stacking energy: -189.861 Base-Backbone interact. energy: 1.440 local terms energy: -220.622925 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -51.433 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -52.862 Dist. restrs. and SS energy: -140.400 (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: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -737.902111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.902111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.502111 (E_RNA) where: Base-Base interactions energy: -397.223 where: short stacking energy: -160.118 Base-Backbone interact. energy: 0.400 local terms energy: -200.678845 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -54.555 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1060.073966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.073966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.873966 (E_RNA) where: Base-Base interactions energy: -605.288 where: short stacking energy: -272.771 Base-Backbone interact. energy: -0.912 local terms energy: -311.673625 where: bonds (distance) C4'-P energy: -56.983 bonds (distance) P-C4' energy: -54.431 flat angles C4'-P-C4' energy: -71.593 flat angles P-C4'-P energy: -44.901 tors. eta vs tors. theta energy: -83.766 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1010.934741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.934741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.534741 (E_RNA) where: Base-Base interactions energy: -586.222 where: short stacking energy: -265.625 Base-Backbone interact. energy: -0.613 local terms energy: -283.700278 where: bonds (distance) C4'-P energy: -54.694 bonds (distance) P-C4' energy: -60.670 flat angles C4'-P-C4' energy: -63.163 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -72.982 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1029.494789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.494789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.294789 (E_RNA) where: Base-Base interactions energy: -598.563 where: short stacking energy: -267.041 Base-Backbone interact. energy: 1.341 local terms energy: -290.072844 where: bonds (distance) C4'-P energy: -53.559 bonds (distance) P-C4' energy: -48.242 flat angles C4'-P-C4' energy: -62.518 flat angles P-C4'-P energy: -44.278 tors. eta vs tors. theta energy: -81.476 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -963.231706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.231706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.231706 (E_RNA) where: Base-Base interactions energy: -554.082 where: short stacking energy: -232.223 Base-Backbone interact. energy: -1.585 local terms energy: -263.565468 where: bonds (distance) C4'-P energy: -56.381 bonds (distance) P-C4' energy: -53.352 flat angles C4'-P-C4' energy: -56.884 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -60.796 Dist. restrs. and SS energy: -144.000 (S_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: -939.763038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.763038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.363038 (E_RNA) where: Base-Base interactions energy: -544.865 where: short stacking energy: -241.606 Base-Backbone interact. energy: -0.472 local terms energy: -254.025404 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -56.570 flat angles C4'-P-C4' energy: -48.113 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -69.313 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -877.538409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.538409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.138409 (E_RNA) where: Base-Base interactions energy: -487.465 where: short stacking energy: -202.608 Base-Backbone interact. energy: -1.570 local terms energy: -248.103368 where: bonds (distance) C4'-P energy: -55.696 bonds (distance) P-C4' energy: -55.172 flat angles C4'-P-C4' energy: -54.599 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -54.476 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -808.582753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.582753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.382753 (E_RNA) where: Base-Base interactions energy: -451.010 where: short stacking energy: -196.195 Base-Backbone interact. energy: -2.198 local terms energy: -213.175082 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -54.502 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: -142.200 (S_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: 133 Temperature: 1.250000 Total energy: -823.566772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.566772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.566772 (E_RNA) where: Base-Base interactions energy: -452.445 where: short stacking energy: -190.681 Base-Backbone interact. energy: -0.691 local terms energy: -226.429952 where: bonds (distance) C4'-P energy: -54.454 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: -144.000 (S_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: 133 Temperature: 1.300000 Total energy: -763.937781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.937781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.737781 (E_RNA) where: Base-Base interactions energy: -415.819 where: short stacking energy: -177.986 Base-Backbone interact. energy: -0.067 local terms energy: -205.852406 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -59.999 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -716.577890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.577890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.177890 (E_RNA) where: Base-Base interactions energy: -389.532 where: short stacking energy: -162.776 Base-Backbone interact. energy: 0.417 local terms energy: -187.062350 where: bonds (distance) C4'-P energy: -44.679 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1086.328353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.328353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.928353 (E_RNA) where: Base-Base interactions energy: -638.494 where: short stacking energy: -288.220 Base-Backbone interact. energy: -0.649 local terms energy: -306.785294 where: bonds (distance) C4'-P energy: -60.272 bonds (distance) P-C4' energy: -59.855 flat angles C4'-P-C4' energy: -63.644 flat angles P-C4'-P energy: -43.124 tors. eta vs tors. theta energy: -79.890 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1012.649280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.649280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.249280 (E_RNA) where: Base-Base interactions energy: -576.977 where: short stacking energy: -262.538 Base-Backbone interact. energy: -1.282 local terms energy: -293.991097 where: bonds (distance) C4'-P energy: -57.179 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -64.757 flat angles P-C4'-P energy: -47.546 tors. eta vs tors. theta energy: -78.961 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1033.713378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.713378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.713378 (E_RNA) where: Base-Base interactions energy: -599.541 where: short stacking energy: -271.831 Base-Backbone interact. energy: 0.099 local terms energy: -290.271472 where: bonds (distance) C4'-P energy: -58.405 bonds (distance) P-C4' energy: -52.856 flat angles C4'-P-C4' energy: -61.057 flat angles P-C4'-P energy: -41.691 tors. eta vs tors. theta energy: -76.261 Dist. restrs. and SS energy: -144.000 (S_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: 134 Temperature: 1.050000 Total energy: -999.299468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.299468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.099468 (E_RNA) where: Base-Base interactions energy: -587.411 where: short stacking energy: -243.987 Base-Backbone interact. energy: -0.897 local terms energy: -268.791603 where: bonds (distance) C4'-P energy: -50.101 bonds (distance) P-C4' energy: -58.228 flat angles C4'-P-C4' energy: -55.685 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -70.938 Dist. restrs. and SS energy: -142.200 (S_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: 134 Temperature: 1.100000 Total energy: -955.222261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.222261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.022261 (E_RNA) where: Base-Base interactions energy: -553.978 where: short stacking energy: -245.051 Base-Backbone interact. energy: 0.080 local terms energy: -259.124594 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -50.421 flat angles C4'-P-C4' energy: -61.159 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -67.216 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -867.776024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.776024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.576024 (E_RNA) where: Base-Base interactions energy: -481.306 where: short stacking energy: -192.760 Base-Backbone interact. energy: 2.532 local terms energy: -246.801645 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -57.676 flat angles C4'-P-C4' energy: -52.781 flat angles P-C4'-P energy: -41.050 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -814.160999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.160999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.360999 (E_RNA) where: Base-Base interactions energy: -439.361 where: short stacking energy: -200.007 Base-Backbone interact. energy: 0.566 local terms energy: -238.566633 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -52.948 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -796.199238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.199238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.799238 (E_RNA) where: Base-Base interactions energy: -427.942 where: short stacking energy: -188.419 Base-Backbone interact. energy: -0.846 local terms energy: -227.010959 where: bonds (distance) C4'-P energy: -52.315 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -45.816 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -54.805 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -780.766130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.766130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.566130 (E_RNA) where: Base-Base interactions energy: -424.647 where: short stacking energy: -191.858 Base-Backbone interact. energy: 1.591 local terms energy: -215.509610 where: bonds (distance) C4'-P energy: -53.945 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -44.988 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -758.864396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.864396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.064396 (E_RNA) where: Base-Base interactions energy: -419.744 where: short stacking energy: -182.302 Base-Backbone interact. energy: 1.404 local terms energy: -203.724305 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -58.269 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1061.645718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.645718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.645718 (E_RNA) where: Base-Base interactions energy: -610.457 where: short stacking energy: -277.255 Base-Backbone interact. energy: 2.500 local terms energy: -309.689088 where: bonds (distance) C4'-P energy: -56.869 bonds (distance) P-C4' energy: -60.848 flat angles C4'-P-C4' energy: -68.721 flat angles P-C4'-P energy: -44.034 tors. eta vs tors. theta energy: -79.217 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1047.240626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.240626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.240626 (E_RNA) where: Base-Base interactions energy: -596.165 where: short stacking energy: -287.788 Base-Backbone interact. energy: 2.536 local terms energy: -309.611867 where: bonds (distance) C4'-P energy: -54.066 bonds (distance) P-C4' energy: -62.412 flat angles C4'-P-C4' energy: -65.276 flat angles P-C4'-P energy: -40.836 tors. eta vs tors. theta energy: -87.022 Dist. restrs. and SS energy: -144.000 (S_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: 135 Temperature: 1.000000 Total energy: -999.651196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.651196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.651196 (E_RNA) where: Base-Base interactions energy: -558.643 where: short stacking energy: -269.372 Base-Backbone interact. energy: -0.369 local terms energy: -296.639745 where: bonds (distance) C4'-P energy: -54.998 bonds (distance) P-C4' energy: -58.849 flat angles C4'-P-C4' energy: -58.055 flat angles P-C4'-P energy: -39.135 tors. eta vs tors. theta energy: -85.602 Dist. restrs. and SS energy: -144.000 (S_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: 135 Temperature: 1.050000 Total energy: -985.517609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.517609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.317609 (E_RNA) where: Base-Base interactions energy: -570.159 where: short stacking energy: -241.085 Base-Backbone interact. energy: -1.266 local terms energy: -271.892080 where: bonds (distance) C4'-P energy: -57.149 bonds (distance) P-C4' energy: -53.723 flat angles C4'-P-C4' energy: -57.424 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -65.781 Dist. restrs. and SS energy: -142.200 (S_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: 135 Temperature: 1.100000 Total energy: -979.697778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.697778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.297778 (E_RNA) where: Base-Base interactions energy: -568.459 where: short stacking energy: -238.104 Base-Backbone interact. energy: -0.453 local terms energy: -270.385848 where: bonds (distance) C4'-P energy: -52.617 bonds (distance) P-C4' energy: -54.167 flat angles C4'-P-C4' energy: -58.683 flat angles P-C4'-P energy: -40.030 tors. eta vs tors. theta energy: -64.890 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -865.884955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.884955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.484955 (E_RNA) where: Base-Base interactions energy: -474.035 where: short stacking energy: -209.551 Base-Backbone interact. energy: -0.649 local terms energy: -250.801453 where: bonds (distance) C4'-P energy: -52.581 bonds (distance) P-C4' energy: -53.136 flat angles C4'-P-C4' energy: -61.888 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -58.544 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -829.316824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.316824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.116824 (E_RNA) where: Base-Base interactions energy: -439.178 where: short stacking energy: -201.879 Base-Backbone interact. energy: 0.290 local terms energy: -248.228764 where: bonds (distance) C4'-P energy: -57.075 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -54.508 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: -142.200 (S_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: 135 Temperature: 1.250000 Total energy: -807.668064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.668064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.268064 (E_RNA) where: Base-Base interactions energy: -441.560 where: short stacking energy: -184.443 Base-Backbone interact. energy: -0.546 local terms energy: -225.162215 where: bonds (distance) C4'-P energy: -48.623 bonds (distance) P-C4' energy: -48.153 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -53.115 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -750.892201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.892201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.292201 (E_RNA) where: Base-Base interactions energy: -408.428 where: short stacking energy: -194.332 Base-Backbone interact. energy: -0.041 local terms energy: -203.822636 where: bonds (distance) C4'-P energy: -51.544 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -786.983501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.983501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.383501 (E_RNA) where: Base-Base interactions energy: -428.290 where: short stacking energy: -169.929 Base-Backbone interact. energy: 2.305 local terms energy: -222.398049 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -35.096 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1059.651150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.651150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.451150 (E_RNA) where: Base-Base interactions energy: -597.857 where: short stacking energy: -270.465 Base-Backbone interact. energy: -0.662 local terms energy: -318.932082 where: bonds (distance) C4'-P energy: -63.798 bonds (distance) P-C4' energy: -57.076 flat angles C4'-P-C4' energy: -67.392 flat angles P-C4'-P energy: -45.485 tors. eta vs tors. theta energy: -85.180 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1034.924066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.924066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.924066 (E_RNA) where: Base-Base interactions energy: -594.885 where: short stacking energy: -274.912 Base-Backbone interact. energy: 0.044 local terms energy: -296.083299 where: bonds (distance) C4'-P energy: -52.758 bonds (distance) P-C4' energy: -57.727 flat angles C4'-P-C4' energy: -63.713 flat angles P-C4'-P energy: -40.358 tors. eta vs tors. theta energy: -81.526 Dist. restrs. and SS energy: -144.000 (S_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: 136 Temperature: 1.000000 Total energy: -1016.100258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.100258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.900258 (E_RNA) where: Base-Base interactions energy: -581.440 where: short stacking energy: -270.693 Base-Backbone interact. energy: -1.729 local terms energy: -290.731757 where: bonds (distance) C4'-P energy: -49.609 bonds (distance) P-C4' energy: -54.189 flat angles C4'-P-C4' energy: -56.800 flat angles P-C4'-P energy: -41.102 tors. eta vs tors. theta energy: -89.033 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -995.023045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.023045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.023045 (E_RNA) where: Base-Base interactions energy: -585.353 where: short stacking energy: -254.351 Base-Backbone interact. energy: -0.623 local terms energy: -265.047093 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -63.807 flat angles P-C4'-P energy: -37.144 tors. eta vs tors. theta energy: -75.108 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -897.508734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.508734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.308734 (E_RNA) where: Base-Base interactions energy: -498.960 where: short stacking energy: -207.635 Base-Backbone interact. energy: 6.757 local terms energy: -263.106089 where: bonds (distance) C4'-P energy: -50.989 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -69.357 flat angles P-C4'-P energy: -37.181 tors. eta vs tors. theta energy: -57.196 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -909.293418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.293418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.693418 (E_RNA) where: Base-Base interactions energy: -492.498 where: short stacking energy: -211.625 Base-Backbone interact. energy: -1.079 local terms energy: -277.115614 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -64.344 flat angles C4'-P-C4' energy: -63.303 flat angles P-C4'-P energy: -42.939 tors. eta vs tors. theta energy: -60.651 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -866.860866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.860866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.460866 (E_RNA) where: Base-Base interactions energy: -473.348 where: short stacking energy: -203.758 Base-Backbone interact. energy: -0.241 local terms energy: -252.871696 where: bonds (distance) C4'-P energy: -61.216 bonds (distance) P-C4' energy: -52.296 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -58.623 Dist. restrs. and SS energy: -140.400 (S_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: 136 Temperature: 1.250000 Total energy: -794.614398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.614398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.414398 (E_RNA) where: Base-Base interactions energy: -425.715 where: short stacking energy: -175.909 Base-Backbone interact. energy: 0.968 local terms energy: -227.667829 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -52.351 flat angles C4'-P-C4' energy: -55.990 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -808.128402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.128402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.128402 (E_RNA) where: Base-Base interactions energy: -458.307 where: short stacking energy: -187.539 Base-Backbone interact. energy: -0.117 local terms energy: -205.704783 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -45.019 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: -144.000 (S_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: 136 Temperature: 1.350000 Total energy: -735.035939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.035939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.835939 (E_RNA) where: Base-Base interactions energy: -408.276 where: short stacking energy: -159.664 Base-Backbone interact. energy: -1.777 local terms energy: -182.782720 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -54.986 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -30.025 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1058.453030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.453030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.453030 (E_RNA) where: Base-Base interactions energy: -599.777 where: short stacking energy: -284.028 Base-Backbone interact. energy: -1.604 local terms energy: -313.071909 where: bonds (distance) C4'-P energy: -63.157 bonds (distance) P-C4' energy: -59.526 flat angles C4'-P-C4' energy: -64.667 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -89.707 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1044.349339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.349339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.349339 (E_RNA) where: Base-Base interactions energy: -590.393 where: short stacking energy: -266.594 Base-Backbone interact. energy: 0.648 local terms energy: -310.604358 where: bonds (distance) C4'-P energy: -53.651 bonds (distance) P-C4' energy: -61.210 flat angles C4'-P-C4' energy: -64.250 flat angles P-C4'-P energy: -50.420 tors. eta vs tors. theta energy: -81.074 Dist. restrs. and SS energy: -144.000 (S_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: 137 Temperature: 1.000000 Total energy: -1008.520890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.520890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.920890 (E_RNA) where: Base-Base interactions energy: -583.390 where: short stacking energy: -259.261 Base-Backbone interact. energy: -0.354 local terms energy: -286.176171 where: bonds (distance) C4'-P energy: -61.492 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -58.257 flat angles P-C4'-P energy: -42.898 tors. eta vs tors. theta energy: -74.912 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -990.187372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.187372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.787372 (E_RNA) where: Base-Base interactions energy: -590.766 where: short stacking energy: -249.963 Base-Backbone interact. energy: -0.734 local terms energy: -258.287177 where: bonds (distance) C4'-P energy: -48.203 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -51.256 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -70.209 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -884.234685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.234685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.034685 (E_RNA) where: Base-Base interactions energy: -475.188 where: short stacking energy: -202.281 Base-Backbone interact. energy: 0.368 local terms energy: -267.214500 where: bonds (distance) C4'-P energy: -62.079 bonds (distance) P-C4' energy: -55.995 flat angles C4'-P-C4' energy: -56.401 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -61.693 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -909.436229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.436229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.036229 (E_RNA) where: Base-Base interactions energy: -513.206 where: short stacking energy: -239.410 Base-Backbone interact. energy: -0.327 local terms energy: -255.503387 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -55.024 flat angles C4'-P-C4' energy: -54.980 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -63.178 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -827.873911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.873911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.873911 (E_RNA) where: Base-Base interactions energy: -464.889 where: short stacking energy: -204.176 Base-Backbone interact. energy: 0.945 local terms energy: -228.929382 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -53.602 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -40.809 tors. eta vs tors. theta energy: -45.416 Dist. restrs. and SS energy: -135.000 (S_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: 137 Temperature: 1.250000 Total energy: -811.487412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.487412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.687412 (E_RNA) where: Base-Base interactions energy: -446.868 where: short stacking energy: -190.949 Base-Backbone interact. energy: 1.945 local terms energy: -229.763833 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -53.647 flat angles C4'-P-C4' energy: -56.558 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -809.518331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.518331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.518331 (E_RNA) where: Base-Base interactions energy: -442.407 where: short stacking energy: -174.599 Base-Backbone interact. energy: -1.075 local terms energy: -222.036841 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -53.980 flat angles C4'-P-C4' energy: -47.590 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: -144.000 (S_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: 137 Temperature: 1.350000 Total energy: -761.971272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.971272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.171272 (E_RNA) where: Base-Base interactions energy: -409.918 where: short stacking energy: -154.268 Base-Backbone interact. energy: 2.205 local terms energy: -217.458229 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1080.076510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.076510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.876510 (E_RNA) where: Base-Base interactions energy: -613.285 where: short stacking energy: -287.210 Base-Backbone interact. energy: 1.487 local terms energy: -326.078891 where: bonds (distance) C4'-P energy: -62.791 bonds (distance) P-C4' energy: -59.006 flat angles C4'-P-C4' energy: -66.219 flat angles P-C4'-P energy: -53.687 tors. eta vs tors. theta energy: -84.378 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1048.925233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.925233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.325233 (E_RNA) where: Base-Base interactions energy: -622.911 where: short stacking energy: -283.078 Base-Backbone interact. energy: -1.568 local terms energy: -285.846240 where: bonds (distance) C4'-P energy: -51.427 bonds (distance) P-C4' energy: -54.180 flat angles C4'-P-C4' energy: -62.070 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -81.355 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1024.274412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.274412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.274412 (E_RNA) where: Base-Base interactions energy: -590.977 where: short stacking energy: -274.407 Base-Backbone interact. energy: -0.536 local terms energy: -288.761160 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -57.197 flat angles C4'-P-C4' energy: -64.012 flat angles P-C4'-P energy: -41.188 tors. eta vs tors. theta energy: -81.118 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -980.817315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.817315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.617315 (E_RNA) where: Base-Base interactions energy: -557.269 where: short stacking energy: -244.284 Base-Backbone interact. energy: 1.851 local terms energy: -283.198901 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -60.437 flat angles C4'-P-C4' energy: -65.862 flat angles P-C4'-P energy: -40.215 tors. eta vs tors. theta energy: -70.069 Dist. restrs. and SS energy: -142.200 (S_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: 138 Temperature: 1.100000 Total energy: -947.219161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.219161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.219161 (E_RNA) where: Base-Base interactions energy: -546.154 where: short stacking energy: -242.335 Base-Backbone interact. energy: 0.682 local terms energy: -257.746394 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -63.508 flat angles P-C4'-P energy: -39.068 tors. eta vs tors. theta energy: -69.716 Dist. restrs. and SS energy: -144.000 (S_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: 138 Temperature: 1.150000 Total energy: -849.377085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.377085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.977085 (E_RNA) where: Base-Base interactions energy: -468.202 where: short stacking energy: -201.710 Base-Backbone interact. energy: 0.207 local terms energy: -240.981913 where: bonds (distance) C4'-P energy: -53.404 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -46.347 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -816.111019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.111019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.111019 (E_RNA) where: Base-Base interactions energy: -434.905 where: short stacking energy: -195.100 Base-Backbone interact. energy: -1.451 local terms energy: -235.754664 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -50.940 flat angles C4'-P-C4' energy: -50.366 flat angles P-C4'-P energy: -37.524 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: -144.000 (S_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: 138 Temperature: 1.250000 Total energy: -810.744911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.744911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.744911 (E_RNA) where: Base-Base interactions energy: -438.999 where: short stacking energy: -200.259 Base-Backbone interact. energy: -0.146 local terms energy: -227.599487 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -52.560 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: -144.000 (S_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: 138 Temperature: 1.300000 Total energy: -792.865278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.865278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.465278 (E_RNA) where: Base-Base interactions energy: -448.366 where: short stacking energy: -177.468 Base-Backbone interact. energy: 0.539 local terms energy: -204.638043 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -730.567426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.567426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.567426 (E_RNA) where: Base-Base interactions energy: -397.437 where: short stacking energy: -146.633 Base-Backbone interact. energy: 0.347 local terms energy: -198.477607 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -56.622 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1071.366764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.366764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.166764 (E_RNA) where: Base-Base interactions energy: -633.618 where: short stacking energy: -295.391 Base-Backbone interact. energy: -0.580 local terms energy: -294.969402 where: bonds (distance) C4'-P energy: -54.276 bonds (distance) P-C4' energy: -48.808 flat angles C4'-P-C4' energy: -60.805 flat angles P-C4'-P energy: -45.434 tors. eta vs tors. theta energy: -85.646 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1034.553958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.553958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.553958 (E_RNA) where: Base-Base interactions energy: -592.923 where: short stacking energy: -252.796 Base-Backbone interact. energy: -0.837 local terms energy: -296.794156 where: bonds (distance) C4'-P energy: -55.449 bonds (distance) P-C4' energy: -58.278 flat angles C4'-P-C4' energy: -66.315 flat angles P-C4'-P energy: -44.662 tors. eta vs tors. theta energy: -72.090 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1013.215556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.215556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.015556 (E_RNA) where: Base-Base interactions energy: -581.061 where: short stacking energy: -241.201 Base-Backbone interact. energy: -1.164 local terms energy: -288.791208 where: bonds (distance) C4'-P energy: -62.368 bonds (distance) P-C4' energy: -58.077 flat angles C4'-P-C4' energy: -62.420 flat angles P-C4'-P energy: -41.209 tors. eta vs tors. theta energy: -64.718 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -957.852238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.852238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.852238 (E_RNA) where: Base-Base interactions energy: -540.396 where: short stacking energy: -247.891 Base-Backbone interact. energy: -1.391 local terms energy: -272.064962 where: bonds (distance) C4'-P energy: -50.336 bonds (distance) P-C4' energy: -58.631 flat angles C4'-P-C4' energy: -57.140 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -72.031 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -989.084134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.084134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.084134 (E_RNA) where: Base-Base interactions energy: -582.147 where: short stacking energy: -244.562 Base-Backbone interact. energy: -1.002 local terms energy: -261.935545 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -54.081 flat angles C4'-P-C4' energy: -57.997 flat angles P-C4'-P energy: -40.072 tors. eta vs tors. theta energy: -64.584 Dist. restrs. and SS energy: -144.000 (S_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: 139 Temperature: 1.150000 Total energy: -868.171467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.171467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.971467 (E_RNA) where: Base-Base interactions energy: -486.893 where: short stacking energy: -204.281 Base-Backbone interact. energy: -0.656 local terms energy: -238.422422 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -58.169 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -57.621 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -828.777725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.777725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.377725 (E_RNA) where: Base-Base interactions energy: -465.879 where: short stacking energy: -206.940 Base-Backbone interact. energy: -1.053 local terms energy: -221.446398 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -52.048 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -57.206 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -796.204957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.204957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.004957 (E_RNA) where: Base-Base interactions energy: -420.526 where: short stacking energy: -174.123 Base-Backbone interact. energy: -0.740 local terms energy: -241.739048 where: bonds (distance) C4'-P energy: -51.667 bonds (distance) P-C4' energy: -50.516 flat angles C4'-P-C4' energy: -58.448 flat angles P-C4'-P energy: -41.789 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -781.141149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.141149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.741149 (E_RNA) where: Base-Base interactions energy: -416.389 where: short stacking energy: -180.327 Base-Backbone interact. energy: -0.213 local terms energy: -224.139136 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -38.428 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -726.879613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.879613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.679613 (E_RNA) where: Base-Base interactions energy: -398.425 where: short stacking energy: -158.299 Base-Backbone interact. energy: -1.207 local terms energy: -194.048077 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -26.745 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1079.427707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.427707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.227707 (E_RNA) where: Base-Base interactions energy: -618.452 where: short stacking energy: -307.746 Base-Backbone interact. energy: 0.345 local terms energy: -319.120614 where: bonds (distance) C4'-P energy: -62.403 bonds (distance) P-C4' energy: -54.616 flat angles C4'-P-C4' energy: -62.549 flat angles P-C4'-P energy: -47.066 tors. eta vs tors. theta energy: -92.486 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1043.484728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.484728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.284728 (E_RNA) where: Base-Base interactions energy: -608.833 where: short stacking energy: -257.336 Base-Backbone interact. energy: -0.316 local terms energy: -292.135062 where: bonds (distance) C4'-P energy: -56.008 bonds (distance) P-C4' energy: -54.656 flat angles C4'-P-C4' energy: -56.216 flat angles P-C4'-P energy: -42.143 tors. eta vs tors. theta energy: -83.112 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1018.854655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.854655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.654655 (E_RNA) where: Base-Base interactions energy: -576.922 where: short stacking energy: -262.294 Base-Backbone interact. energy: -1.454 local terms energy: -298.278845 where: bonds (distance) C4'-P energy: -58.585 bonds (distance) P-C4' energy: -54.748 flat angles C4'-P-C4' energy: -65.464 flat angles P-C4'-P energy: -40.945 tors. eta vs tors. theta energy: -78.536 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -968.655734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.655734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.455734 (E_RNA) where: Base-Base interactions energy: -551.075 where: short stacking energy: -243.190 Base-Backbone interact. energy: -0.022 local terms energy: -275.359427 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -55.393 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -49.913 tors. eta vs tors. theta energy: -71.113 Dist. restrs. and SS energy: -142.200 (S_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: 140 Temperature: 1.100000 Total energy: -901.585260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.585260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.585260 (E_RNA) where: Base-Base interactions energy: -498.301 where: short stacking energy: -226.063 Base-Backbone interact. energy: -0.465 local terms energy: -258.819319 where: bonds (distance) C4'-P energy: -49.905 bonds (distance) P-C4' energy: -47.319 flat angles C4'-P-C4' energy: -61.369 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -68.095 Dist. restrs. and SS energy: -144.000 (S_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: 140 Temperature: 1.150000 Total energy: -942.539131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.539131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.539131 (E_RNA) where: Base-Base interactions energy: -560.578 where: short stacking energy: -239.796 Base-Backbone interact. energy: 1.362 local terms energy: -239.323153 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -53.411 flat angles C4'-P-C4' energy: -47.008 flat angles P-C4'-P energy: -42.188 tors. eta vs tors. theta energy: -63.340 Dist. restrs. and SS energy: -144.000 (S_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: 140 Temperature: 1.200000 Total energy: -802.758838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.758838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.358838 (E_RNA) where: Base-Base interactions energy: -441.469 where: short stacking energy: -191.268 Base-Backbone interact. energy: 1.441 local terms energy: -222.331363 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -53.797 flat angles C4'-P-C4' energy: -61.819 flat angles P-C4'-P energy: -37.471 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -802.939577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.939577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.339577 (E_RNA) where: Base-Base interactions energy: -439.227 where: short stacking energy: -169.168 Base-Backbone interact. energy: -1.607 local terms energy: -223.504899 where: bonds (distance) C4'-P energy: -54.799 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -50.717 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -761.775050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.775050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.175050 (E_RNA) where: Base-Base interactions energy: -395.350 where: short stacking energy: -164.443 Base-Backbone interact. energy: -0.125 local terms energy: -227.699967 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -54.417 flat angles C4'-P-C4' energy: -52.016 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -43.791 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -736.505072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.505072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.105072 (E_RNA) where: Base-Base interactions energy: -398.171 where: short stacking energy: -167.548 Base-Backbone interact. energy: -0.404 local terms energy: -197.530033 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -38.727 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1070.144181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.144181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.144181 (E_RNA) where: Base-Base interactions energy: -607.317 where: short stacking energy: -298.178 Base-Backbone interact. energy: -1.678 local terms energy: -317.149539 where: bonds (distance) C4'-P energy: -57.076 bonds (distance) P-C4' energy: -59.360 flat angles C4'-P-C4' energy: -67.586 flat angles P-C4'-P energy: -41.190 tors. eta vs tors. theta energy: -91.937 Dist. restrs. and SS energy: -144.000 (S_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: 141 Temperature: 0.950000 Total energy: -1032.909066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.909066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.509066 (E_RNA) where: Base-Base interactions energy: -587.350 where: short stacking energy: -266.691 Base-Backbone interact. energy: -0.141 local terms energy: -305.018849 where: bonds (distance) C4'-P energy: -59.965 bonds (distance) P-C4' energy: -56.572 flat angles C4'-P-C4' energy: -64.078 flat angles P-C4'-P energy: -46.435 tors. eta vs tors. theta energy: -77.970 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1013.632804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.632804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.432804 (E_RNA) where: Base-Base interactions energy: -589.363 where: short stacking energy: -262.223 Base-Backbone interact. energy: -0.321 local terms energy: -281.748182 where: bonds (distance) C4'-P energy: -57.115 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -63.450 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -78.306 Dist. restrs. and SS energy: -142.200 (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: 141 Temperature: 1.050000 Total energy: -925.730626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.730626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.530626 (E_RNA) where: Base-Base interactions energy: -519.973 where: short stacking energy: -228.271 Base-Backbone interact. energy: 1.068 local terms energy: -264.625073 where: bonds (distance) C4'-P energy: -48.677 bonds (distance) P-C4' energy: -49.651 flat angles C4'-P-C4' energy: -60.064 flat angles P-C4'-P energy: -40.531 tors. eta vs tors. theta energy: -65.702 Dist. restrs. and SS energy: -142.200 (S_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: 141 Temperature: 1.100000 Total energy: -974.212229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.212229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.612229 (E_RNA) where: Base-Base interactions energy: -550.259 where: short stacking energy: -244.339 Base-Backbone interact. energy: 1.826 local terms energy: -287.179029 where: bonds (distance) C4'-P energy: -53.476 bonds (distance) P-C4' energy: -58.812 flat angles C4'-P-C4' energy: -61.596 flat angles P-C4'-P energy: -43.939 tors. eta vs tors. theta energy: -69.355 Dist. restrs. and SS energy: -138.600 (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: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -895.856661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.856661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.456661 (E_RNA) where: Base-Base interactions energy: -511.454 where: short stacking energy: -217.147 Base-Backbone interact. energy: 0.384 local terms energy: -244.386025 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -58.348 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -64.252 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -830.204503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.204503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.204503 (E_RNA) where: Base-Base interactions energy: -440.935 where: short stacking energy: -198.225 Base-Backbone interact. energy: -0.816 local terms energy: -244.452713 where: bonds (distance) C4'-P energy: -51.455 bonds (distance) P-C4' energy: -50.154 flat angles C4'-P-C4' energy: -56.688 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: -144.000 (S_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: 141 Temperature: 1.250000 Total energy: -794.908648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.908648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.908648 (E_RNA) where: Base-Base interactions energy: -428.228 where: short stacking energy: -181.997 Base-Backbone interact. energy: -0.573 local terms energy: -222.107030 where: bonds (distance) C4'-P energy: -50.640 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -50.586 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: -144.000 (S_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: 141 Temperature: 1.300000 Total energy: -809.510655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.510655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.110655 (E_RNA) where: Base-Base interactions energy: -422.943 where: short stacking energy: -179.038 Base-Backbone interact. energy: -0.366 local terms energy: -245.801761 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -54.875 flat angles C4'-P-C4' energy: -60.918 flat angles P-C4'-P energy: -39.088 tors. eta vs tors. theta energy: -41.560 Dist. restrs. and SS energy: -140.400 (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: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -729.424260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.424260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.824260 (E_RNA) where: Base-Base interactions energy: -402.485 where: short stacking energy: -146.444 Base-Backbone interact. energy: -0.607 local terms energy: -187.732692 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -27.192 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1084.835145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.835145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.835145 (E_RNA) where: Base-Base interactions energy: -619.227 where: short stacking energy: -281.718 Base-Backbone interact. energy: 1.471 local terms energy: -323.078887 where: bonds (distance) C4'-P energy: -59.161 bonds (distance) P-C4' energy: -61.953 flat angles C4'-P-C4' energy: -65.417 flat angles P-C4'-P energy: -49.068 tors. eta vs tors. theta energy: -87.480 Dist. restrs. and SS energy: -144.000 (S_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: 142 Temperature: 0.950000 Total energy: -1030.618022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.618022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.418022 (E_RNA) where: Base-Base interactions energy: -586.544 where: short stacking energy: -266.241 Base-Backbone interact. energy: -1.065 local terms energy: -300.808876 where: bonds (distance) C4'-P energy: -54.957 bonds (distance) P-C4' energy: -59.189 flat angles C4'-P-C4' energy: -63.994 flat angles P-C4'-P energy: -46.108 tors. eta vs tors. theta energy: -76.561 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1004.442840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.442840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.442840 (E_RNA) where: Base-Base interactions energy: -571.336 where: short stacking energy: -256.788 Base-Backbone interact. energy: -0.346 local terms energy: -288.760765 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -52.950 flat angles C4'-P-C4' energy: -65.408 flat angles P-C4'-P energy: -45.821 tors. eta vs tors. theta energy: -76.287 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -914.621379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.621379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.221379 (E_RNA) where: Base-Base interactions energy: -508.221 where: short stacking energy: -235.466 Base-Backbone interact. energy: -1.229 local terms energy: -264.770878 where: bonds (distance) C4'-P energy: -50.219 bonds (distance) P-C4' energy: -58.180 flat angles C4'-P-C4' energy: -58.741 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -65.635 Dist. restrs. and SS energy: -140.400 (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: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -895.658422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.658422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.458422 (E_RNA) where: Base-Base interactions energy: -520.147 where: short stacking energy: -206.484 Base-Backbone interact. energy: -0.614 local terms energy: -232.696608 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -60.069 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -52.543 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -931.878996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.878996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.678996 (E_RNA) where: Base-Base interactions energy: -515.908 where: short stacking energy: -243.255 Base-Backbone interact. energy: -0.471 local terms energy: -273.300290 where: bonds (distance) C4'-P energy: -48.689 bonds (distance) P-C4' energy: -57.897 flat angles C4'-P-C4' energy: -64.672 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -66.143 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -809.456419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.456419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.056419 (E_RNA) where: Base-Base interactions energy: -440.071 where: short stacking energy: -192.052 Base-Backbone interact. energy: -0.519 local terms energy: -228.465687 where: bonds (distance) C4'-P energy: -58.974 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -55.452 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: -140.400 (S_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: 142 Temperature: 1.250000 Total energy: -790.667929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.667929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.267929 (E_RNA) where: Base-Base interactions energy: -417.251 where: short stacking energy: -182.524 Base-Backbone interact. energy: 1.618 local terms energy: -234.635069 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -55.689 flat angles C4'-P-C4' energy: -57.394 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -753.591740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.591740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.391740 (E_RNA) where: Base-Base interactions energy: -396.976 where: short stacking energy: -170.148 Base-Backbone interact. energy: -0.525 local terms energy: -213.890212 where: bonds (distance) C4'-P energy: -53.295 bonds (distance) P-C4' energy: -50.162 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -771.020518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.020518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.020518 (E_RNA) where: Base-Base interactions energy: -418.063 where: short stacking energy: -177.995 Base-Backbone interact. energy: -0.686 local terms energy: -208.272095 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -51.853 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1039.797442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.797442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.597442 (E_RNA) where: Base-Base interactions energy: -589.610 where: short stacking energy: -261.788 Base-Backbone interact. energy: -1.077 local terms energy: -306.911057 where: bonds (distance) C4'-P energy: -61.746 bonds (distance) P-C4' energy: -62.624 flat angles C4'-P-C4' energy: -57.925 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -87.390 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1041.331228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.331228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.131228 (E_RNA) where: Base-Base interactions energy: -600.285 where: short stacking energy: -262.778 Base-Backbone interact. energy: 0.549 local terms energy: -299.395714 where: bonds (distance) C4'-P energy: -58.592 bonds (distance) P-C4' energy: -57.270 flat angles C4'-P-C4' energy: -66.368 flat angles P-C4'-P energy: -44.738 tors. eta vs tors. theta energy: -72.428 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1007.548807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.548807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.148807 (E_RNA) where: Base-Base interactions energy: -557.990 where: short stacking energy: -262.915 Base-Backbone interact. energy: -0.078 local terms energy: -309.081075 where: bonds (distance) C4'-P energy: -58.740 bonds (distance) P-C4' energy: -58.425 flat angles C4'-P-C4' energy: -59.037 flat angles P-C4'-P energy: -48.215 tors. eta vs tors. theta energy: -84.664 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -939.233557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.233557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.833557 (E_RNA) where: Base-Base interactions energy: -538.721 where: short stacking energy: -212.664 Base-Backbone interact. energy: 2.160 local terms energy: -262.272149 where: bonds (distance) C4'-P energy: -54.833 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -64.000 flat angles P-C4'-P energy: -39.659 tors. eta vs tors. theta energy: -55.307 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -878.522252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.522252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.122252 (E_RNA) where: Base-Base interactions energy: -476.102 where: short stacking energy: -201.762 Base-Backbone interact. energy: -1.397 local terms energy: -260.623438 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -52.673 flat angles C4'-P-C4' energy: -64.918 flat angles P-C4'-P energy: -42.522 tors. eta vs tors. theta energy: -58.422 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -928.338614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.338614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.138614 (E_RNA) where: Base-Base interactions energy: -519.203 where: short stacking energy: -235.426 Base-Backbone interact. energy: 0.982 local terms energy: -267.916624 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -58.751 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -71.268 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -807.458992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.458992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.058992 (E_RNA) where: Base-Base interactions energy: -436.147 where: short stacking energy: -188.522 Base-Backbone interact. energy: 0.261 local terms energy: -231.173005 where: bonds (distance) C4'-P energy: -52.091 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -63.477 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: -140.400 (S_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: 143 Temperature: 1.250000 Total energy: -787.541549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.541549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.741549 (E_RNA) where: Base-Base interactions energy: -414.386 where: short stacking energy: -174.722 Base-Backbone interact. energy: -1.467 local terms energy: -234.889345 where: bonds (distance) C4'-P energy: -53.972 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -41.780 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -763.110836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.110836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.910836 (E_RNA) where: Base-Base interactions energy: -409.931 where: short stacking energy: -182.532 Base-Backbone interact. energy: 0.850 local terms energy: -211.830386 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -55.746 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -746.475994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.475994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.875994 (E_RNA) where: Base-Base interactions energy: -379.935 where: short stacking energy: -163.371 Base-Backbone interact. energy: -0.286 local terms energy: -227.655317 where: bonds (distance) C4'-P energy: -53.554 bonds (distance) P-C4' energy: -53.232 flat angles C4'-P-C4' energy: -48.487 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1044.055920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.055920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.055920 (E_RNA) where: Base-Base interactions energy: -599.205 where: short stacking energy: -276.665 Base-Backbone interact. energy: -0.754 local terms energy: -300.097161 where: bonds (distance) C4'-P energy: -61.671 bonds (distance) P-C4' energy: -50.723 flat angles C4'-P-C4' energy: -55.090 flat angles P-C4'-P energy: -41.993 tors. eta vs tors. theta energy: -90.621 Dist. restrs. and SS energy: -144.000 (S_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: 144 Temperature: 0.950000 Total energy: -1026.081858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.081858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.881858 (E_RNA) where: Base-Base interactions energy: -594.811 where: short stacking energy: -263.199 Base-Backbone interact. energy: -1.167 local terms energy: -287.904603 where: bonds (distance) C4'-P energy: -60.953 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -65.609 flat angles P-C4'-P energy: -42.468 tors. eta vs tors. theta energy: -80.872 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -988.175846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.175846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.175846 (E_RNA) where: Base-Base interactions energy: -557.548 where: short stacking energy: -269.507 Base-Backbone interact. energy: 0.850 local terms energy: -287.478155 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -49.952 flat angles C4'-P-C4' energy: -60.158 flat angles P-C4'-P energy: -49.669 tors. eta vs tors. theta energy: -82.247 Dist. restrs. and SS energy: -144.000 (S_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: 144 Temperature: 1.050000 Total energy: -979.524620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.524620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.524620 (E_RNA) where: Base-Base interactions energy: -572.016 where: short stacking energy: -248.304 Base-Backbone interact. energy: -0.450 local terms energy: -263.058405 where: bonds (distance) C4'-P energy: -46.106 bonds (distance) P-C4' energy: -59.522 flat angles C4'-P-C4' energy: -63.723 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -63.112 Dist. restrs. and SS energy: -144.000 (S_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: 144 Temperature: 1.100000 Total energy: -875.921960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.921960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.121960 (E_RNA) where: Base-Base interactions energy: -484.159 where: short stacking energy: -216.473 Base-Backbone interact. energy: -0.604 local terms energy: -254.358315 where: bonds (distance) C4'-P energy: -55.758 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -53.402 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -62.921 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -932.341882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.341882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.141882 (E_RNA) where: Base-Base interactions energy: -521.595 where: short stacking energy: -230.774 Base-Backbone interact. energy: 0.215 local terms energy: -268.761303 where: bonds (distance) C4'-P energy: -48.041 bonds (distance) P-C4' energy: -51.428 flat angles C4'-P-C4' energy: -59.788 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -68.747 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -826.592384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.592384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.792384 (E_RNA) where: Base-Base interactions energy: -435.553 where: short stacking energy: -182.449 Base-Backbone interact. energy: 1.115 local terms energy: -255.354901 where: bonds (distance) C4'-P energy: -57.110 bonds (distance) P-C4' energy: -51.993 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -47.347 tors. eta vs tors. theta energy: -52.849 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -792.955711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.955711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.755711 (E_RNA) where: Base-Base interactions energy: -423.784 where: short stacking energy: -196.387 Base-Backbone interact. energy: 0.553 local terms energy: -227.524007 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -52.170 flat angles C4'-P-C4' energy: -51.675 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -52.725 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -747.533568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.533568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.933568 (E_RNA) where: Base-Base interactions energy: -404.628 where: short stacking energy: -159.342 Base-Backbone interact. energy: -0.903 local terms energy: -203.402246 where: bonds (distance) C4'-P energy: -52.593 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -762.516325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.516325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.516325 (E_RNA) where: Base-Base interactions energy: -395.834 where: short stacking energy: -163.871 Base-Backbone interact. energy: -0.686 local terms energy: -230.996862 where: bonds (distance) C4'-P energy: -51.865 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -52.308 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -53.111 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1065.315308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.315308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.315308 (E_RNA) where: Base-Base interactions energy: -613.416 where: short stacking energy: -289.327 Base-Backbone interact. energy: -0.797 local terms energy: -307.102292 where: bonds (distance) C4'-P energy: -50.776 bonds (distance) P-C4' energy: -61.986 flat angles C4'-P-C4' energy: -61.523 flat angles P-C4'-P energy: -48.036 tors. eta vs tors. theta energy: -84.781 Dist. restrs. and SS energy: -144.000 (S_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: 145 Temperature: 0.950000 Total energy: -1060.631762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.631762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.631762 (E_RNA) where: Base-Base interactions energy: -628.185 where: short stacking energy: -280.464 Base-Backbone interact. energy: -0.639 local terms energy: -287.807785 where: bonds (distance) C4'-P energy: -52.343 bonds (distance) P-C4' energy: -52.239 flat angles C4'-P-C4' energy: -67.150 flat angles P-C4'-P energy: -37.380 tors. eta vs tors. theta energy: -78.696 Dist. restrs. and SS energy: -144.000 (S_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: 145 Temperature: 1.000000 Total energy: -983.299717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.299717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.099717 (E_RNA) where: Base-Base interactions energy: -556.552 where: short stacking energy: -247.947 Base-Backbone interact. energy: -1.121 local terms energy: -283.426581 where: bonds (distance) C4'-P energy: -56.828 bonds (distance) P-C4' energy: -55.597 flat angles C4'-P-C4' energy: -53.565 flat angles P-C4'-P energy: -42.244 tors. eta vs tors. theta energy: -75.192 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1005.447437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.447437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.847437 (E_RNA) where: Base-Base interactions energy: -591.184 where: short stacking energy: -249.363 Base-Backbone interact. energy: -0.703 local terms energy: -274.960326 where: bonds (distance) C4'-P energy: -58.435 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -60.961 flat angles P-C4'-P energy: -39.681 tors. eta vs tors. theta energy: -64.210 Dist. restrs. and SS energy: -138.600 (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: 145 Temperature: 1.100000 Total energy: -894.102455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.102455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.102455 (E_RNA) where: Base-Base interactions energy: -513.855 where: short stacking energy: -220.950 Base-Backbone interact. energy: 1.508 local terms energy: -237.755489 where: bonds (distance) C4'-P energy: -53.395 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -56.918 flat angles P-C4'-P energy: -34.407 tors. eta vs tors. theta energy: -54.764 Dist. restrs. and SS energy: -144.000 (S_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: -937.132674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.132674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.932674 (E_RNA) where: Base-Base interactions energy: -530.370 where: short stacking energy: -227.097 Base-Backbone interact. energy: -1.619 local terms energy: -262.943675 where: bonds (distance) C4'-P energy: -54.498 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -65.095 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -66.802 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -828.418893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.418893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.018893 (E_RNA) where: Base-Base interactions energy: -447.909 where: short stacking energy: -187.152 Base-Backbone interact. energy: -0.119 local terms energy: -239.991593 where: bonds (distance) C4'-P energy: -48.356 bonds (distance) P-C4' energy: -54.704 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -55.473 Dist. restrs. and SS energy: -140.400 (S_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: 145 Temperature: 1.250000 Total energy: -801.701473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.701473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.301473 (E_RNA) where: Base-Base interactions energy: -454.591 where: short stacking energy: -185.499 Base-Backbone interact. energy: -0.636 local terms energy: -206.074169 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -769.248126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.248126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.048126 (E_RNA) where: Base-Base interactions energy: -403.696 where: short stacking energy: -162.766 Base-Backbone interact. energy: -0.228 local terms energy: -223.124335 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -58.620 flat angles C4'-P-C4' energy: -52.385 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -44.160 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -784.436368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.436368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.036368 (E_RNA) where: Base-Base interactions energy: -418.094 where: short stacking energy: -159.809 Base-Backbone interact. energy: -0.319 local terms energy: -225.623831 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -56.478 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -42.106 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1058.123056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.123056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.923056 (E_RNA) where: Base-Base interactions energy: -632.158 where: short stacking energy: -292.437 Base-Backbone interact. energy: 2.401 local terms energy: -286.165812 where: bonds (distance) C4'-P energy: -55.308 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -60.057 flat angles P-C4'-P energy: -35.780 tors. eta vs tors. theta energy: -85.899 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1016.614922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.614922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.614922 (E_RNA) where: Base-Base interactions energy: -575.841 where: short stacking energy: -266.178 Base-Backbone interact. energy: -0.537 local terms energy: -296.237546 where: bonds (distance) C4'-P energy: -59.228 bonds (distance) P-C4' energy: -55.031 flat angles C4'-P-C4' energy: -57.569 flat angles P-C4'-P energy: -41.264 tors. eta vs tors. theta energy: -83.145 Dist. restrs. and SS energy: -144.000 (S_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: 146 Temperature: 1.000000 Total energy: -1021.748297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.748297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.548297 (E_RNA) where: Base-Base interactions energy: -599.218 where: short stacking energy: -258.240 Base-Backbone interact. energy: 1.481 local terms energy: -281.811019 where: bonds (distance) C4'-P energy: -47.852 bonds (distance) P-C4' energy: -53.651 flat angles C4'-P-C4' energy: -62.484 flat angles P-C4'-P energy: -46.591 tors. eta vs tors. theta energy: -71.233 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -996.937499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.937499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.937499 (E_RNA) where: Base-Base interactions energy: -579.796 where: short stacking energy: -225.930 Base-Backbone interact. energy: 0.038 local terms energy: -273.178943 where: bonds (distance) C4'-P energy: -46.575 bonds (distance) P-C4' energy: -59.805 flat angles C4'-P-C4' energy: -63.017 flat angles P-C4'-P energy: -40.882 tors. eta vs tors. theta energy: -62.901 Dist. restrs. and SS energy: -144.000 (S_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: 146 Temperature: 1.100000 Total energy: -965.377593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.377593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.177593 (E_RNA) where: Base-Base interactions energy: -548.383 where: short stacking energy: -246.963 Base-Backbone interact. energy: 0.089 local terms energy: -274.883814 where: bonds (distance) C4'-P energy: -50.693 bonds (distance) P-C4' energy: -56.116 flat angles C4'-P-C4' energy: -58.582 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -72.903 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -857.200543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.200543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.400543 (E_RNA) where: Base-Base interactions energy: -462.452 where: short stacking energy: -204.033 Base-Backbone interact. energy: 4.649 local terms energy: -262.597217 where: bonds (distance) C4'-P energy: -53.438 bonds (distance) P-C4' energy: -57.572 flat angles C4'-P-C4' energy: -60.273 flat angles P-C4'-P energy: -37.172 tors. eta vs tors. theta energy: -54.143 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -819.078258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.078258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.878258 (E_RNA) where: Base-Base interactions energy: -436.292 where: short stacking energy: -175.238 Base-Backbone interact. energy: -1.297 local terms energy: -239.288866 where: bonds (distance) C4'-P energy: -51.577 bonds (distance) P-C4' energy: -57.862 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -40.359 tors. eta vs tors. theta energy: -44.114 Dist. restrs. and SS energy: -142.200 (S_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: 146 Temperature: 1.250000 Total energy: -800.498723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.498723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.098723 (E_RNA) where: Base-Base interactions energy: -435.462 where: short stacking energy: -197.603 Base-Backbone interact. energy: 1.787 local terms energy: -226.423531 where: bonds (distance) C4'-P energy: -49.580 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -58.518 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -808.724733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.724733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.124733 (E_RNA) where: Base-Base interactions energy: -436.968 where: short stacking energy: -173.276 Base-Backbone interact. energy: -1.818 local terms energy: -231.338764 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -53.253 flat angles P-C4'-P energy: -38.134 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -751.057405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.057405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.857405 (E_RNA) where: Base-Base interactions energy: -406.819 where: short stacking energy: -175.189 Base-Backbone interact. energy: 0.239 local terms energy: -202.277464 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -59.723 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -31.389 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1051.634236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.634236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.034236 (E_RNA) where: Base-Base interactions energy: -605.289 where: short stacking energy: -273.794 Base-Backbone interact. energy: -0.645 local terms energy: -307.100034 where: bonds (distance) C4'-P energy: -65.400 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -66.565 flat angles P-C4'-P energy: -44.276 tors. eta vs tors. theta energy: -81.901 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1026.263859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.263859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.263859 (E_RNA) where: Base-Base interactions energy: -595.482 where: short stacking energy: -273.219 Base-Backbone interact. energy: -0.710 local terms energy: -286.072433 where: bonds (distance) C4'-P energy: -52.860 bonds (distance) P-C4' energy: -55.251 flat angles C4'-P-C4' energy: -57.770 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -82.767 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1006.363683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.363683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.363683 (E_RNA) where: Base-Base interactions energy: -574.225 where: short stacking energy: -261.747 Base-Backbone interact. energy: -0.344 local terms energy: -287.794251 where: bonds (distance) C4'-P energy: -50.001 bonds (distance) P-C4' energy: -59.760 flat angles C4'-P-C4' energy: -57.401 flat angles P-C4'-P energy: -42.020 tors. eta vs tors. theta energy: -78.611 Dist. restrs. and SS energy: -144.000 (S_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: 147 Temperature: 1.050000 Total energy: -990.109436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.109436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.509436 (E_RNA) where: Base-Base interactions energy: -575.318 where: short stacking energy: -235.955 Base-Backbone interact. energy: -1.418 local terms energy: -274.773463 where: bonds (distance) C4'-P energy: -54.103 bonds (distance) P-C4' energy: -49.429 flat angles C4'-P-C4' energy: -66.122 flat angles P-C4'-P energy: -41.767 tors. eta vs tors. theta energy: -63.352 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -962.316476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.316476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.116476 (E_RNA) where: Base-Base interactions energy: -549.818 where: short stacking energy: -255.011 Base-Backbone interact. energy: 0.027 local terms energy: -270.325717 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -43.491 flat angles C4'-P-C4' energy: -64.460 flat angles P-C4'-P energy: -37.913 tors. eta vs tors. theta energy: -76.646 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -897.224613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.224613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.824613 (E_RNA) where: Base-Base interactions energy: -488.423 where: short stacking energy: -222.416 Base-Backbone interact. energy: -0.082 local terms energy: -268.320231 where: bonds (distance) C4'-P energy: -52.492 bonds (distance) P-C4' energy: -65.230 flat angles C4'-P-C4' energy: -47.582 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -67.532 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -817.565052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.565052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.565052 (E_RNA) where: Base-Base interactions energy: -445.723 where: short stacking energy: -181.896 Base-Backbone interact. energy: -0.082 local terms energy: -227.760028 where: bonds (distance) C4'-P energy: -50.487 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: -144.000 (S_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: 147 Temperature: 1.250000 Total energy: -817.121955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.121955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.121955 (E_RNA) where: Base-Base interactions energy: -443.671 where: short stacking energy: -181.559 Base-Backbone interact. energy: -1.140 local terms energy: -228.311709 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -60.187 Dist. restrs. and SS energy: -144.000 (S_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: 147 Temperature: 1.300000 Total energy: -802.106096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.106096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.906096 (E_RNA) where: Base-Base interactions energy: -442.046 where: short stacking energy: -198.490 Base-Backbone interact. energy: -0.788 local terms energy: -217.071967 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -50.989 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -752.123809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.123809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.923809 (E_RNA) where: Base-Base interactions energy: -405.628 where: short stacking energy: -156.826 Base-Backbone interact. energy: -0.799 local terms energy: -203.497231 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -50.608 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -31.630 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1061.400993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.400993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.200993 (E_RNA) where: Base-Base interactions energy: -619.158 where: short stacking energy: -297.386 Base-Backbone interact. energy: 0.564 local terms energy: -300.607176 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -65.671 flat angles C4'-P-C4' energy: -64.929 flat angles P-C4'-P energy: -43.097 tors. eta vs tors. theta energy: -84.548 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1041.146860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.146860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.746860 (E_RNA) where: Base-Base interactions energy: -584.907 where: short stacking energy: -276.698 Base-Backbone interact. energy: -0.264 local terms energy: -315.576291 where: bonds (distance) C4'-P energy: -60.664 bonds (distance) P-C4' energy: -62.633 flat angles C4'-P-C4' energy: -62.036 flat angles P-C4'-P energy: -43.053 tors. eta vs tors. theta energy: -87.190 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1003.642242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.642242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.442242 (E_RNA) where: Base-Base interactions energy: -583.589 where: short stacking energy: -263.113 Base-Backbone interact. energy: -1.084 local terms energy: -276.768862 where: bonds (distance) C4'-P energy: -53.721 bonds (distance) P-C4' energy: -54.260 flat angles C4'-P-C4' energy: -57.339 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -74.377 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1002.088669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.088669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.888669 (E_RNA) where: Base-Base interactions energy: -573.619 where: short stacking energy: -261.335 Base-Backbone interact. energy: -0.057 local terms energy: -286.213044 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -56.074 flat angles C4'-P-C4' energy: -55.678 flat angles P-C4'-P energy: -42.027 tors. eta vs tors. theta energy: -84.078 Dist. restrs. and SS energy: -142.200 (S_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: 148 Temperature: 1.100000 Total energy: -952.057243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.057243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.857243 (E_RNA) where: Base-Base interactions energy: -529.009 where: short stacking energy: -236.510 Base-Backbone interact. energy: -0.086 local terms energy: -280.761958 where: bonds (distance) C4'-P energy: -59.349 bonds (distance) P-C4' energy: -55.368 flat angles C4'-P-C4' energy: -62.444 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -66.866 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -901.026828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.026828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.026828 (E_RNA) where: Base-Base interactions energy: -497.513 where: short stacking energy: -223.398 Base-Backbone interact. energy: -0.261 local terms energy: -259.252945 where: bonds (distance) C4'-P energy: -52.656 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -62.073 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -66.885 Dist. restrs. and SS energy: -144.000 (S_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: 148 Temperature: 1.200000 Total energy: -820.895514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.895514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.495514 (E_RNA) where: Base-Base interactions energy: -447.959 where: short stacking energy: -187.226 Base-Backbone interact. energy: 0.365 local terms energy: -232.901405 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -53.084 flat angles C4'-P-C4' energy: -52.019 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: -140.400 (S_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: 148 Temperature: 1.250000 Total energy: -800.818086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.818086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.018086 (E_RNA) where: Base-Base interactions energy: -462.244 where: short stacking energy: -214.344 Base-Backbone interact. energy: -0.393 local terms energy: -201.381209 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -41.602 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -791.351915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.351915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.951915 (E_RNA) where: Base-Base interactions energy: -429.691 where: short stacking energy: -180.204 Base-Backbone interact. energy: -0.282 local terms energy: -220.979743 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -51.189 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: -140.400 (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: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -751.974017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.974017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.174017 (E_RNA) where: Base-Base interactions energy: -423.140 where: short stacking energy: -179.803 Base-Backbone interact. energy: 0.202 local terms energy: -201.236361 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -51.017 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1071.803225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.803225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.603225 (E_RNA) where: Base-Base interactions energy: -625.292 where: short stacking energy: -284.810 Base-Backbone interact. energy: 0.582 local terms energy: -304.892573 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -58.659 flat angles C4'-P-C4' energy: -65.156 flat angles P-C4'-P energy: -47.691 tors. eta vs tors. theta energy: -82.269 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1030.842060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.842060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.442060 (E_RNA) where: Base-Base interactions energy: -601.757 where: short stacking energy: -269.639 Base-Backbone interact. energy: -0.395 local terms energy: -288.290078 where: bonds (distance) C4'-P energy: -49.218 bonds (distance) P-C4' energy: -55.147 flat angles C4'-P-C4' energy: -66.363 flat angles P-C4'-P energy: -41.924 tors. eta vs tors. theta energy: -75.638 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1025.050039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.050039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.450039 (E_RNA) where: Base-Base interactions energy: -581.660 where: short stacking energy: -249.175 Base-Backbone interact. energy: -0.483 local terms energy: -304.307084 where: bonds (distance) C4'-P energy: -53.639 bonds (distance) P-C4' energy: -62.800 flat angles C4'-P-C4' energy: -61.435 flat angles P-C4'-P energy: -44.238 tors. eta vs tors. theta energy: -82.195 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -981.017503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.017503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.817503 (E_RNA) where: Base-Base interactions energy: -570.176 where: short stacking energy: -259.236 Base-Backbone interact. energy: -1.202 local terms energy: -267.439477 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -61.327 flat angles C4'-P-C4' energy: -60.401 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -72.644 Dist. restrs. and SS energy: -142.200 (S_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: 149 Temperature: 1.100000 Total energy: -925.864381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.864381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.664381 (E_RNA) where: Base-Base interactions energy: -523.902 where: short stacking energy: -230.640 Base-Backbone interact. energy: -0.031 local terms energy: -259.730737 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -51.186 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -38.790 tors. eta vs tors. theta energy: -72.521 Dist. restrs. and SS energy: -142.200 (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: 149 Temperature: 1.150000 Total energy: -855.957638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.957638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.757638 (E_RNA) where: Base-Base interactions energy: -481.282 where: short stacking energy: -214.997 Base-Backbone interact. energy: -0.319 local terms energy: -232.156958 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -56.261 flat angles C4'-P-C4' energy: -48.805 flat angles P-C4'-P energy: -36.178 tors. eta vs tors. theta energy: -55.802 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -864.586854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.586854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.586854 (E_RNA) where: Base-Base interactions energy: -487.249 where: short stacking energy: -202.161 Base-Backbone interact. energy: -0.560 local terms energy: -232.777062 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -50.130 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -58.322 Dist. restrs. and SS energy: -144.000 (S_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: 149 Temperature: 1.250000 Total energy: -788.690129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.690129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.290129 (E_RNA) where: Base-Base interactions energy: -422.393 where: short stacking energy: -179.036 Base-Backbone interact. energy: -0.109 local terms energy: -225.788120 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -54.077 flat angles C4'-P-C4' energy: -56.279 flat angles P-C4'-P energy: -39.075 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -760.174988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.174988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.174988 (E_RNA) where: Base-Base interactions energy: -409.890 where: short stacking energy: -170.709 Base-Backbone interact. energy: -0.369 local terms energy: -214.915983 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -53.065 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: -135.000 (S_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: 149 Temperature: 1.350000 Total energy: -751.428520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.428520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.828520 (E_RNA) where: Base-Base interactions energy: -421.894 where: short stacking energy: -172.077 Base-Backbone interact. energy: -1.289 local terms energy: -189.644725 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1070.682308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.682308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.282308 (E_RNA) where: Base-Base interactions energy: -613.031 where: short stacking energy: -278.612 Base-Backbone interact. energy: -0.238 local terms energy: -317.013362 where: bonds (distance) C4'-P energy: -61.501 bonds (distance) P-C4' energy: -65.929 flat angles C4'-P-C4' energy: -62.086 flat angles P-C4'-P energy: -45.452 tors. eta vs tors. theta energy: -82.045 Dist. restrs. and SS energy: -140.400 (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: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1017.111737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.111737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.111737 (E_RNA) where: Base-Base interactions energy: -598.216 where: short stacking energy: -259.058 Base-Backbone interact. energy: 0.324 local terms energy: -275.219598 where: bonds (distance) C4'-P energy: -59.665 bonds (distance) P-C4' energy: -56.053 flat angles C4'-P-C4' energy: -60.334 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -68.130 Dist. restrs. and SS energy: -144.000 (S_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: 150 Temperature: 1.000000 Total energy: -1001.981542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.981542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.581542 (E_RNA) where: Base-Base interactions energy: -578.705 where: short stacking energy: -267.614 Base-Backbone interact. energy: 0.502 local terms energy: -283.378639 where: bonds (distance) C4'-P energy: -51.101 bonds (distance) P-C4' energy: -57.708 flat angles C4'-P-C4' energy: -54.813 flat angles P-C4'-P energy: -43.683 tors. eta vs tors. theta energy: -76.073 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -996.695687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.695687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.495687 (E_RNA) where: Base-Base interactions energy: -568.807 where: short stacking energy: -271.094 Base-Backbone interact. energy: 0.519 local terms energy: -286.207374 where: bonds (distance) C4'-P energy: -47.640 bonds (distance) P-C4' energy: -57.686 flat angles C4'-P-C4' energy: -66.646 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -79.800 Dist. restrs. and SS energy: -142.200 (S_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: 150 Temperature: 1.100000 Total energy: -909.220503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.220503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.820503 (E_RNA) where: Base-Base interactions energy: -498.371 where: short stacking energy: -218.670 Base-Backbone interact. energy: -0.550 local terms energy: -269.899694 where: bonds (distance) C4'-P energy: -49.131 bonds (distance) P-C4' energy: -59.717 flat angles C4'-P-C4' energy: -58.736 flat angles P-C4'-P energy: -43.075 tors. eta vs tors. theta energy: -59.241 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -842.476587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.476587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.476587 (E_RNA) where: Base-Base interactions energy: -463.734 where: short stacking energy: -207.112 Base-Backbone interact. energy: -0.886 local terms energy: -233.856717 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -52.736 flat angles C4'-P-C4' energy: -53.342 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -817.304417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.304417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.904417 (E_RNA) where: Base-Base interactions energy: -435.699 where: short stacking energy: -182.992 Base-Backbone interact. energy: -0.323 local terms energy: -240.882478 where: bonds (distance) C4'-P energy: -51.116 bonds (distance) P-C4' energy: -56.194 flat angles C4'-P-C4' energy: -52.193 flat angles P-C4'-P energy: -39.325 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -817.455281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.455281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.055281 (E_RNA) where: Base-Base interactions energy: -456.077 where: short stacking energy: -194.264 Base-Backbone interact. energy: 1.147 local terms energy: -222.125210 where: bonds (distance) C4'-P energy: -52.065 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -49.982 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -43.826 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -766.235495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.235495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.835495 (E_RNA) where: Base-Base interactions energy: -407.285 where: short stacking energy: -163.618 Base-Backbone interact. energy: -1.593 local terms energy: -216.957953 where: bonds (distance) C4'-P energy: -47.009 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -55.383 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: -140.400 (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: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -722.553288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.553288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.553288 (E_RNA) where: Base-Base interactions energy: -389.222 where: short stacking energy: -148.453 Base-Backbone interact. energy: 5.121 local terms energy: -194.451977 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: -144.000 (S_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: 151 Temperature: 0.900000 Total energy: -1054.890054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.890054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.890054 (E_RNA) where: Base-Base interactions energy: -600.821 where: short stacking energy: -267.543 Base-Backbone interact. energy: -0.157 local terms energy: -309.912211 where: bonds (distance) C4'-P energy: -64.716 bonds (distance) P-C4' energy: -57.234 flat angles C4'-P-C4' energy: -57.815 flat angles P-C4'-P energy: -48.120 tors. eta vs tors. theta energy: -82.027 Dist. restrs. and SS energy: -144.000 (S_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: 151 Temperature: 0.950000 Total energy: -1043.727393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.727393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.327393 (E_RNA) where: Base-Base interactions energy: -609.648 where: short stacking energy: -262.267 Base-Backbone interact. energy: 1.173 local terms energy: -294.852120 where: bonds (distance) C4'-P energy: -50.382 bonds (distance) P-C4' energy: -56.444 flat angles C4'-P-C4' energy: -61.807 flat angles P-C4'-P energy: -48.903 tors. eta vs tors. theta energy: -77.315 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1032.282685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.282685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.082685 (E_RNA) where: Base-Base interactions energy: -598.184 where: short stacking energy: -272.218 Base-Backbone interact. energy: -0.220 local terms energy: -291.678479 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -58.982 flat angles C4'-P-C4' energy: -65.546 flat angles P-C4'-P energy: -39.010 tors. eta vs tors. theta energy: -82.795 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -999.639676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.639676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.439676 (E_RNA) where: Base-Base interactions energy: -579.843 where: short stacking energy: -272.278 Base-Backbone interact. energy: -0.408 local terms energy: -277.188447 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -67.653 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -85.857 Dist. restrs. and SS energy: -142.200 (S_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: 151 Temperature: 1.100000 Total energy: -930.926451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.926451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.326451 (E_RNA) where: Base-Base interactions energy: -513.978 where: short stacking energy: -223.325 Base-Backbone interact. energy: -0.191 local terms energy: -278.157617 where: bonds (distance) C4'-P energy: -53.599 bonds (distance) P-C4' energy: -51.598 flat angles C4'-P-C4' energy: -57.483 flat angles P-C4'-P energy: -40.521 tors. eta vs tors. theta energy: -74.957 Dist. restrs. and SS energy: -138.600 (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: 151 Temperature: 1.150000 Total energy: -846.966072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.966072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.366072 (E_RNA) where: Base-Base interactions energy: -462.194 where: short stacking energy: -198.299 Base-Backbone interact. energy: -0.934 local terms energy: -245.237985 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -63.409 flat angles C4'-P-C4' energy: -54.714 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -57.484 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -845.869064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.869064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.669064 (E_RNA) where: Base-Base interactions energy: -474.473 where: short stacking energy: -215.885 Base-Backbone interact. energy: 2.166 local terms energy: -231.362625 where: bonds (distance) C4'-P energy: -48.894 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -54.257 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -53.451 Dist. restrs. and SS energy: -142.200 (S_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: 151 Temperature: 1.250000 Total energy: -812.051973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.051973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.651973 (E_RNA) where: Base-Base interactions energy: -432.732 where: short stacking energy: -189.458 Base-Backbone interact. energy: 0.565 local terms energy: -239.484932 where: bonds (distance) C4'-P energy: -54.486 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -42.683 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -768.379235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.379235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.379235 (E_RNA) where: Base-Base interactions energy: -398.692 where: short stacking energy: -151.315 Base-Backbone interact. energy: -1.625 local terms energy: -224.061737 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -59.414 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -43.076 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: -144.000 (S_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: 151 Temperature: 1.350000 Total energy: -741.910659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.910659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.710659 (E_RNA) where: Base-Base interactions energy: -408.838 where: short stacking energy: -146.936 Base-Backbone interact. energy: -1.291 local terms energy: -189.581199 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1055.554587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.554587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.954587 (E_RNA) where: Base-Base interactions energy: -619.211 where: short stacking energy: -286.542 Base-Backbone interact. energy: 0.462 local terms energy: -298.206169 where: bonds (distance) C4'-P energy: -49.970 bonds (distance) P-C4' energy: -61.122 flat angles C4'-P-C4' energy: -61.288 flat angles P-C4'-P energy: -42.478 tors. eta vs tors. theta energy: -83.348 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1040.282232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.282232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.082232 (E_RNA) where: Base-Base interactions energy: -619.965 where: short stacking energy: -253.817 Base-Backbone interact. energy: 1.273 local terms energy: -279.389290 where: bonds (distance) C4'-P energy: -53.340 bonds (distance) P-C4' energy: -50.924 flat angles C4'-P-C4' energy: -62.532 flat angles P-C4'-P energy: -37.485 tors. eta vs tors. theta energy: -75.108 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1032.671837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.671837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.271837 (E_RNA) where: Base-Base interactions energy: -599.628 where: short stacking energy: -278.739 Base-Backbone interact. energy: -1.858 local terms energy: -290.786218 where: bonds (distance) C4'-P energy: -53.575 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -60.118 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -85.439 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -983.222518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.222518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.022518 (E_RNA) where: Base-Base interactions energy: -558.824 where: short stacking energy: -263.348 Base-Backbone interact. energy: -1.724 local terms energy: -280.474567 where: bonds (distance) C4'-P energy: -52.424 bonds (distance) P-C4' energy: -53.451 flat angles C4'-P-C4' energy: -60.761 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -77.671 Dist. restrs. and SS energy: -142.200 (S_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: 152 Temperature: 1.100000 Total energy: -926.633186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.633186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.233186 (E_RNA) where: Base-Base interactions energy: -507.874 where: short stacking energy: -229.766 Base-Backbone interact. energy: -0.515 local terms energy: -277.844161 where: bonds (distance) C4'-P energy: -52.143 bonds (distance) P-C4' energy: -57.328 flat angles C4'-P-C4' energy: -63.167 flat angles P-C4'-P energy: -35.172 tors. eta vs tors. theta energy: -70.033 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -842.011269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.011269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.811269 (E_RNA) where: Base-Base interactions energy: -451.264 where: short stacking energy: -199.753 Base-Backbone interact. energy: -1.659 local terms energy: -246.888604 where: bonds (distance) C4'-P energy: -48.543 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -56.003 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -56.200 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -870.480560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.480560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.480560 (E_RNA) where: Base-Base interactions energy: -469.704 where: short stacking energy: -204.438 Base-Backbone interact. energy: -1.244 local terms energy: -255.532303 where: bonds (distance) C4'-P energy: -53.317 bonds (distance) P-C4' energy: -53.254 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -41.495 tors. eta vs tors. theta energy: -56.721 Dist. restrs. and SS energy: -144.000 (S_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: 152 Temperature: 1.250000 Total energy: -799.696894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.696894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.296894 (E_RNA) where: Base-Base interactions energy: -443.254 where: short stacking energy: -189.614 Base-Backbone interact. energy: -0.890 local terms energy: -215.153284 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -49.712 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -738.340370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.340370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.940370 (E_RNA) where: Base-Base interactions energy: -392.508 where: short stacking energy: -154.424 Base-Backbone interact. energy: 0.308 local terms energy: -205.740812 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -57.840 flat angles C4'-P-C4' energy: -57.616 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -762.380483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.380483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.180483 (E_RNA) where: Base-Base interactions energy: -412.659 where: short stacking energy: -166.227 Base-Backbone interact. energy: 0.050 local terms energy: -207.571609 where: bonds (distance) C4'-P energy: -42.801 bonds (distance) P-C4' energy: -54.042 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -37.381 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1056.154513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.154513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.954513 (E_RNA) where: Base-Base interactions energy: -596.947 where: short stacking energy: -274.686 Base-Backbone interact. energy: -0.740 local terms energy: -316.268204 where: bonds (distance) C4'-P energy: -55.287 bonds (distance) P-C4' energy: -56.364 flat angles C4'-P-C4' energy: -69.725 flat angles P-C4'-P energy: -51.514 tors. eta vs tors. theta energy: -83.378 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1041.735750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.735750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.135750 (E_RNA) where: Base-Base interactions energy: -617.838 where: short stacking energy: -263.094 Base-Backbone interact. energy: -0.495 local terms energy: -284.802997 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -57.227 flat angles C4'-P-C4' energy: -64.075 flat angles P-C4'-P energy: -43.989 tors. eta vs tors. theta energy: -72.522 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1004.292786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.292786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.292786 (E_RNA) where: Base-Base interactions energy: -569.461 where: short stacking energy: -245.705 Base-Backbone interact. energy: -0.626 local terms energy: -290.205992 where: bonds (distance) C4'-P energy: -50.631 bonds (distance) P-C4' energy: -59.329 flat angles C4'-P-C4' energy: -59.575 flat angles P-C4'-P energy: -40.348 tors. eta vs tors. theta energy: -80.322 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -971.326832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.326832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.126832 (E_RNA) where: Base-Base interactions energy: -563.910 where: short stacking energy: -252.896 Base-Backbone interact. energy: -0.652 local terms energy: -264.564732 where: bonds (distance) C4'-P energy: -51.065 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -63.161 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -74.956 Dist. restrs. and SS energy: -142.200 (S_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: 153 Temperature: 1.100000 Total energy: -931.338272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.338272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.138272 (E_RNA) where: Base-Base interactions energy: -514.346 where: short stacking energy: -242.783 Base-Backbone interact. energy: 0.079 local terms energy: -274.871413 where: bonds (distance) C4'-P energy: -50.762 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -52.847 flat angles P-C4'-P energy: -45.329 tors. eta vs tors. theta energy: -72.405 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -880.602714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.602714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.402714 (E_RNA) where: Base-Base interactions energy: -489.281 where: short stacking energy: -210.555 Base-Backbone interact. energy: -0.416 local terms energy: -248.705795 where: bonds (distance) C4'-P energy: -47.286 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -54.169 flat angles P-C4'-P energy: -38.956 tors. eta vs tors. theta energy: -58.870 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -865.920416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.920416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.320416 (E_RNA) where: Base-Base interactions energy: -480.137 where: short stacking energy: -208.946 Base-Backbone interact. energy: -0.693 local terms energy: -246.490544 where: bonds (distance) C4'-P energy: -53.787 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -61.774 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: -138.600 (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: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -808.048778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.048778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.448778 (E_RNA) where: Base-Base interactions energy: -424.906 where: short stacking energy: -174.881 Base-Backbone interact. energy: 0.915 local terms energy: -245.457089 where: bonds (distance) C4'-P energy: -51.082 bonds (distance) P-C4' energy: -51.769 flat angles C4'-P-C4' energy: -56.592 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -754.371834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.371834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.171834 (E_RNA) where: Base-Base interactions energy: -426.319 where: short stacking energy: -166.460 Base-Backbone interact. energy: -0.065 local terms energy: -194.788119 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -757.537901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.537901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.137901 (E_RNA) where: Base-Base interactions energy: -405.103 where: short stacking energy: -176.531 Base-Backbone interact. energy: 1.044 local terms energy: -213.078576 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -41.663 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1054.731110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.731110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.531110 (E_RNA) where: Base-Base interactions energy: -625.746 where: short stacking energy: -249.650 Base-Backbone interact. energy: -1.479 local terms energy: -285.306300 where: bonds (distance) C4'-P energy: -51.093 bonds (distance) P-C4' energy: -58.978 flat angles C4'-P-C4' energy: -61.208 flat angles P-C4'-P energy: -44.617 tors. eta vs tors. theta energy: -69.411 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1027.565763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.565763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.565763 (E_RNA) where: Base-Base interactions energy: -592.762 where: short stacking energy: -261.941 Base-Backbone interact. energy: -0.919 local terms energy: -289.884776 where: bonds (distance) C4'-P energy: -49.182 bonds (distance) P-C4' energy: -56.443 flat angles C4'-P-C4' energy: -66.400 flat angles P-C4'-P energy: -47.148 tors. eta vs tors. theta energy: -70.712 Dist. restrs. and SS energy: -144.000 (S_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: 154 Temperature: 1.000000 Total energy: -1004.260873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.260873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.060873 (E_RNA) where: Base-Base interactions energy: -572.235 where: short stacking energy: -264.362 Base-Backbone interact. energy: 0.884 local terms energy: -290.709310 where: bonds (distance) C4'-P energy: -61.592 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -59.030 flat angles P-C4'-P energy: -41.241 tors. eta vs tors. theta energy: -81.047 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -993.456401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.456401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.056401 (E_RNA) where: Base-Base interactions energy: -563.951 where: short stacking energy: -258.312 Base-Backbone interact. energy: 0.535 local terms energy: -289.639950 where: bonds (distance) C4'-P energy: -51.097 bonds (distance) P-C4' energy: -55.309 flat angles C4'-P-C4' energy: -64.519 flat angles P-C4'-P energy: -39.533 tors. eta vs tors. theta energy: -79.182 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -946.679680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.679680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.479680 (E_RNA) where: Base-Base interactions energy: -536.465 where: short stacking energy: -225.359 Base-Backbone interact. energy: 0.196 local terms energy: -268.210199 where: bonds (distance) C4'-P energy: -57.352 bonds (distance) P-C4' energy: -58.128 flat angles C4'-P-C4' energy: -53.017 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -65.518 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -897.943241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.943241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.743241 (E_RNA) where: Base-Base interactions energy: -516.415 where: short stacking energy: -215.077 Base-Backbone interact. energy: -0.202 local terms energy: -239.125616 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -50.233 flat angles C4'-P-C4' energy: -60.673 flat angles P-C4'-P energy: -38.641 tors. eta vs tors. theta energy: -52.665 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -815.411350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.411350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.011350 (E_RNA) where: Base-Base interactions energy: -425.356 where: short stacking energy: -187.484 Base-Backbone interact. energy: -0.342 local terms energy: -249.313356 where: bonds (distance) C4'-P energy: -51.088 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -55.394 flat angles P-C4'-P energy: -40.953 tors. eta vs tors. theta energy: -53.650 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -808.596744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.596744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.196744 (E_RNA) where: Base-Base interactions energy: -454.743 where: short stacking energy: -189.931 Base-Backbone interact. energy: -1.196 local terms energy: -212.256832 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -51.962 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -767.072952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.072952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.272952 (E_RNA) where: Base-Base interactions energy: -428.630 where: short stacking energy: -177.602 Base-Backbone interact. energy: 2.903 local terms energy: -204.545457 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -52.038 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -757.590676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.590676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.790676 (E_RNA) where: Base-Base interactions energy: -402.602 where: short stacking energy: -174.813 Base-Backbone interact. energy: -0.344 local terms energy: -217.844884 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -46.755 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1052.339525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.339525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.139525 (E_RNA) where: Base-Base interactions energy: -620.063 where: short stacking energy: -269.260 Base-Backbone interact. energy: -1.772 local terms energy: -288.304599 where: bonds (distance) C4'-P energy: -57.803 bonds (distance) P-C4' energy: -52.462 flat angles C4'-P-C4' energy: -62.127 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -78.923 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1029.898029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.898029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.698029 (E_RNA) where: Base-Base interactions energy: -585.643 where: short stacking energy: -271.292 Base-Backbone interact. energy: -0.250 local terms energy: -301.805370 where: bonds (distance) C4'-P energy: -51.617 bonds (distance) P-C4' energy: -58.045 flat angles C4'-P-C4' energy: -64.672 flat angles P-C4'-P energy: -50.183 tors. eta vs tors. theta energy: -77.288 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1016.191714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.191714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.991714 (E_RNA) where: Base-Base interactions energy: -608.724 where: short stacking energy: -267.775 Base-Backbone interact. energy: -0.294 local terms energy: -264.973294 where: bonds (distance) C4'-P energy: -46.686 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -63.462 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -78.539 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -978.278745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.278745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.678745 (E_RNA) where: Base-Base interactions energy: -563.127 where: short stacking energy: -241.456 Base-Backbone interact. energy: -0.952 local terms energy: -275.599783 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -56.349 flat angles C4'-P-C4' energy: -61.825 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -74.854 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -987.526003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.526003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.926003 (E_RNA) where: Base-Base interactions energy: -563.820 where: short stacking energy: -274.696 Base-Backbone interact. energy: -0.109 local terms energy: -284.997280 where: bonds (distance) C4'-P energy: -51.098 bonds (distance) P-C4' energy: -50.759 flat angles C4'-P-C4' energy: -57.130 flat angles P-C4'-P energy: -46.152 tors. eta vs tors. theta energy: -79.858 Dist. restrs. and SS energy: -138.600 (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: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -839.629186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.629186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.229186 (E_RNA) where: Base-Base interactions energy: -462.120 where: short stacking energy: -194.653 Base-Backbone interact. energy: -0.049 local terms energy: -237.059632 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -56.962 flat angles P-C4'-P energy: -38.889 tors. eta vs tors. theta energy: -53.999 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -851.393472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.393472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.793472 (E_RNA) where: Base-Base interactions energy: -463.751 where: short stacking energy: -194.223 Base-Backbone interact. energy: 0.606 local terms energy: -249.649100 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -55.117 flat angles C4'-P-C4' energy: -56.466 flat angles P-C4'-P energy: -36.744 tors. eta vs tors. theta energy: -54.798 Dist. restrs. and SS energy: -138.600 (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: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -798.323724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.323724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.923724 (E_RNA) where: Base-Base interactions energy: -445.911 where: short stacking energy: -193.068 Base-Backbone interact. energy: -1.315 local terms energy: -219.697148 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -45.672 flat angles C4'-P-C4' energy: -49.523 flat angles P-C4'-P energy: -39.179 tors. eta vs tors. theta energy: -44.439 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -783.496558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.496558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.896558 (E_RNA) where: Base-Base interactions energy: -413.838 where: short stacking energy: -187.063 Base-Backbone interact. energy: -1.776 local terms energy: -229.281706 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -54.420 flat angles C4'-P-C4' energy: -52.444 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -766.268611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.268611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.068611 (E_RNA) where: Base-Base interactions energy: -402.281 where: short stacking energy: -168.820 Base-Backbone interact. energy: -2.001 local terms energy: -219.786390 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -52.379 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -45.085 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1060.670351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.670351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.470351 (E_RNA) where: Base-Base interactions energy: -628.065 where: short stacking energy: -263.827 Base-Backbone interact. energy: -0.681 local terms energy: -289.724227 where: bonds (distance) C4'-P energy: -58.645 bonds (distance) P-C4' energy: -55.321 flat angles C4'-P-C4' energy: -60.855 flat angles P-C4'-P energy: -43.973 tors. eta vs tors. theta energy: -70.929 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1043.363147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.363147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.363147 (E_RNA) where: Base-Base interactions energy: -597.240 where: short stacking energy: -270.444 Base-Backbone interact. energy: -0.486 local terms energy: -301.636560 where: bonds (distance) C4'-P energy: -51.866 bonds (distance) P-C4' energy: -54.762 flat angles C4'-P-C4' energy: -61.745 flat angles P-C4'-P energy: -47.930 tors. eta vs tors. theta energy: -85.334 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -990.284330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.284330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.084330 (E_RNA) where: Base-Base interactions energy: -569.242 where: short stacking energy: -252.147 Base-Backbone interact. energy: -0.836 local terms energy: -278.005816 where: bonds (distance) C4'-P energy: -57.629 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -59.131 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -77.672 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -962.853858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.853858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.653858 (E_RNA) where: Base-Base interactions energy: -555.983 where: short stacking energy: -235.404 Base-Backbone interact. energy: -1.554 local terms energy: -263.117572 where: bonds (distance) C4'-P energy: -55.483 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -46.903 flat angles P-C4'-P energy: -38.273 tors. eta vs tors. theta energy: -69.957 Dist. restrs. and SS energy: -142.200 (S_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: 156 Temperature: 1.100000 Total energy: -926.210811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.210811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.210811 (E_RNA) where: Base-Base interactions energy: -524.218 where: short stacking energy: -249.634 Base-Backbone interact. energy: 0.342 local terms energy: -258.335113 where: bonds (distance) C4'-P energy: -53.466 bonds (distance) P-C4' energy: -49.840 flat angles C4'-P-C4' energy: -56.047 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -65.625 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -868.488416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.488416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.488416 (E_RNA) where: Base-Base interactions energy: -469.949 where: short stacking energy: -197.681 Base-Backbone interact. energy: 2.100 local terms energy: -265.639150 where: bonds (distance) C4'-P energy: -54.390 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -60.467 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -62.401 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -850.429409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.429409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.429409 (E_RNA) where: Base-Base interactions energy: -481.268 where: short stacking energy: -207.718 Base-Backbone interact. energy: -1.025 local terms energy: -224.136628 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -55.582 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -58.334 Dist. restrs. and SS energy: -144.000 (S_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: 156 Temperature: 1.250000 Total energy: -810.506845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.506845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.906845 (E_RNA) where: Base-Base interactions energy: -439.079 where: short stacking energy: -192.449 Base-Backbone interact. energy: -0.661 local terms energy: -232.166913 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -52.338 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -56.803 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -757.231125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.231125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.031125 (E_RNA) where: Base-Base interactions energy: -411.076 where: short stacking energy: -174.801 Base-Backbone interact. energy: -0.726 local terms energy: -203.229437 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -42.805 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -749.767833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.767833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.367833 (E_RNA) where: Base-Base interactions energy: -419.101 where: short stacking energy: -188.672 Base-Backbone interact. energy: -0.499 local terms energy: -189.767698 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -55.496 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1068.577589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.577589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.377589 (E_RNA) where: Base-Base interactions energy: -621.657 where: short stacking energy: -259.753 Base-Backbone interact. energy: -2.283 local terms energy: -302.437754 where: bonds (distance) C4'-P energy: -59.175 bonds (distance) P-C4' energy: -58.463 flat angles C4'-P-C4' energy: -65.636 flat angles P-C4'-P energy: -43.846 tors. eta vs tors. theta energy: -75.319 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1052.505771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.505771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.505771 (E_RNA) where: Base-Base interactions energy: -608.915 where: short stacking energy: -281.902 Base-Backbone interact. energy: 1.192 local terms energy: -300.782457 where: bonds (distance) C4'-P energy: -53.883 bonds (distance) P-C4' energy: -56.193 flat angles C4'-P-C4' energy: -61.518 flat angles P-C4'-P energy: -42.411 tors. eta vs tors. theta energy: -86.778 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1033.885224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.885224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.885224 (E_RNA) where: Base-Base interactions energy: -590.608 where: short stacking energy: -274.697 Base-Backbone interact. energy: 1.623 local terms energy: -300.900604 where: bonds (distance) C4'-P energy: -50.949 bonds (distance) P-C4' energy: -55.245 flat angles C4'-P-C4' energy: -70.874 flat angles P-C4'-P energy: -42.249 tors. eta vs tors. theta energy: -81.584 Dist. restrs. and SS energy: -144.000 (S_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: 157 Temperature: 1.050000 Total energy: -987.829991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.829991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.629991 (E_RNA) where: Base-Base interactions energy: -558.848 where: short stacking energy: -246.675 Base-Backbone interact. energy: 0.428 local terms energy: -287.209227 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -62.611 flat angles C4'-P-C4' energy: -62.452 flat angles P-C4'-P energy: -39.143 tors. eta vs tors. theta energy: -75.615 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -962.819636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.819636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.619636 (E_RNA) where: Base-Base interactions energy: -547.876 where: short stacking energy: -235.837 Base-Backbone interact. energy: 0.936 local terms energy: -273.680352 where: bonds (distance) C4'-P energy: -49.241 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -63.026 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -72.505 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -895.588309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.588309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.188309 (E_RNA) where: Base-Base interactions energy: -496.634 where: short stacking energy: -215.429 Base-Backbone interact. energy: -0.639 local terms energy: -257.915470 where: bonds (distance) C4'-P energy: -58.892 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -58.742 flat angles P-C4'-P energy: -46.598 tors. eta vs tors. theta energy: -55.571 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -841.686325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.686325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.086325 (E_RNA) where: Base-Base interactions energy: -459.392 where: short stacking energy: -208.599 Base-Backbone interact. energy: -1.108 local terms energy: -242.585857 where: bonds (distance) C4'-P energy: -52.530 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -56.509 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -59.490 Dist. restrs. and SS energy: -138.600 (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: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -823.306405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.306405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.906405 (E_RNA) where: Base-Base interactions energy: -448.236 where: short stacking energy: -185.271 Base-Backbone interact. energy: -0.460 local terms energy: -234.211271 where: bonds (distance) C4'-P energy: -48.318 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -53.675 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -765.988146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.988146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.188146 (E_RNA) where: Base-Base interactions energy: -406.481 where: short stacking energy: -175.361 Base-Backbone interact. energy: -0.643 local terms energy: -222.064554 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -55.419 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -752.301524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.301524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.301524 (E_RNA) where: Base-Base interactions energy: -401.020 where: short stacking energy: -167.202 Base-Backbone interact. energy: -0.799 local terms energy: -215.482624 where: bonds (distance) C4'-P energy: -52.880 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -54.968 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -38.478 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1076.747572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.747572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.547572 (E_RNA) where: Base-Base interactions energy: -629.961 where: short stacking energy: -280.986 Base-Backbone interact. energy: -1.716 local terms energy: -302.871165 where: bonds (distance) C4'-P energy: -57.531 bonds (distance) P-C4' energy: -54.762 flat angles C4'-P-C4' energy: -62.346 flat angles P-C4'-P energy: -46.484 tors. eta vs tors. theta energy: -81.749 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1050.474119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.474119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.274119 (E_RNA) where: Base-Base interactions energy: -629.511 where: short stacking energy: -259.593 Base-Backbone interact. energy: -1.693 local terms energy: -277.070195 where: bonds (distance) C4'-P energy: -54.158 bonds (distance) P-C4' energy: -59.208 flat angles C4'-P-C4' energy: -55.325 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -72.845 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1024.867176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.867176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.667176 (E_RNA) where: Base-Base interactions energy: -599.116 where: short stacking energy: -273.227 Base-Backbone interact. energy: -0.332 local terms energy: -283.219776 where: bonds (distance) C4'-P energy: -51.948 bonds (distance) P-C4' energy: -54.944 flat angles C4'-P-C4' energy: -57.602 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -79.766 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -960.323135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.323135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.123135 (E_RNA) where: Base-Base interactions energy: -542.652 where: short stacking energy: -240.719 Base-Backbone interact. energy: -0.596 local terms energy: -274.874420 where: bonds (distance) C4'-P energy: -57.243 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -63.204 flat angles P-C4'-P energy: -40.240 tors. eta vs tors. theta energy: -67.575 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -960.798788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.798788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.598788 (E_RNA) where: Base-Base interactions energy: -552.227 where: short stacking energy: -252.727 Base-Backbone interact. energy: -0.148 local terms energy: -266.224400 where: bonds (distance) C4'-P energy: -52.851 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -53.210 flat angles P-C4'-P energy: -40.081 tors. eta vs tors. theta energy: -75.060 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -887.197614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.197614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.397614 (E_RNA) where: Base-Base interactions energy: -480.802 where: short stacking energy: -203.118 Base-Backbone interact. energy: -1.605 local terms energy: -267.990721 where: bonds (distance) C4'-P energy: -57.474 bonds (distance) P-C4' energy: -55.311 flat angles C4'-P-C4' energy: -57.895 flat angles P-C4'-P energy: -37.566 tors. eta vs tors. theta energy: -59.745 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -866.725121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.725121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.125121 (E_RNA) where: Base-Base interactions energy: -494.786 where: short stacking energy: -223.265 Base-Backbone interact. energy: -1.824 local terms energy: -231.514702 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -58.807 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -59.426 Dist. restrs. and SS energy: -138.600 (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: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -784.454156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.454156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.454156 (E_RNA) where: Base-Base interactions energy: -402.332 where: short stacking energy: -178.638 Base-Backbone interact. energy: 1.323 local terms energy: -239.445132 where: bonds (distance) C4'-P energy: -53.575 bonds (distance) P-C4' energy: -47.979 flat angles C4'-P-C4' energy: -52.330 flat angles P-C4'-P energy: -40.139 tors. eta vs tors. theta energy: -45.422 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -763.620471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.620471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.020471 (E_RNA) where: Base-Base interactions energy: -399.585 where: short stacking energy: -163.895 Base-Backbone interact. energy: -2.871 local terms energy: -222.564892 where: bonds (distance) C4'-P energy: -57.603 bonds (distance) P-C4' energy: -50.564 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -750.941171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.941171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.541171 (E_RNA) where: Base-Base interactions energy: -392.470 where: short stacking energy: -172.580 Base-Backbone interact. energy: 0.921 local terms energy: -218.992750 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -56.216 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1065.704203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.704203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.704203 (E_RNA) where: Base-Base interactions energy: -608.623 where: short stacking energy: -267.384 Base-Backbone interact. energy: -1.220 local terms energy: -311.861096 where: bonds (distance) C4'-P energy: -60.496 bonds (distance) P-C4' energy: -59.505 flat angles C4'-P-C4' energy: -63.768 flat angles P-C4'-P energy: -41.678 tors. eta vs tors. theta energy: -86.413 Dist. restrs. and SS energy: -144.000 (S_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: 159 Temperature: 0.950000 Total energy: -1027.967859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.967859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.967859 (E_RNA) where: Base-Base interactions energy: -601.557 where: short stacking energy: -253.192 Base-Backbone interact. energy: -2.049 local terms energy: -280.362557 where: bonds (distance) C4'-P energy: -49.619 bonds (distance) P-C4' energy: -55.782 flat angles C4'-P-C4' energy: -62.334 flat angles P-C4'-P energy: -44.935 tors. eta vs tors. theta energy: -67.693 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1014.917059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.917059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.717059 (E_RNA) where: Base-Base interactions energy: -575.848 where: short stacking energy: -265.114 Base-Backbone interact. energy: -0.977 local terms energy: -295.892591 where: bonds (distance) C4'-P energy: -55.515 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -60.986 flat angles P-C4'-P energy: -42.531 tors. eta vs tors. theta energy: -82.965 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -970.789963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.789963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.389963 (E_RNA) where: Base-Base interactions energy: -551.471 where: short stacking energy: -242.251 Base-Backbone interact. energy: -1.085 local terms energy: -277.834059 where: bonds (distance) C4'-P energy: -52.111 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -57.259 flat angles P-C4'-P energy: -42.742 tors. eta vs tors. theta energy: -73.998 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -965.148187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.148187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.148187 (E_RNA) where: Base-Base interactions energy: -550.380 where: short stacking energy: -248.445 Base-Backbone interact. energy: 0.191 local terms energy: -270.959164 where: bonds (distance) C4'-P energy: -49.486 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -60.550 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -71.482 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -895.053872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.053872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.853872 (E_RNA) where: Base-Base interactions energy: -504.144 where: short stacking energy: -210.622 Base-Backbone interact. energy: -1.340 local terms energy: -247.370257 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -57.131 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -56.828 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -851.128230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.128230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.928230 (E_RNA) where: Base-Base interactions energy: -473.815 where: short stacking energy: -195.127 Base-Backbone interact. energy: -1.543 local terms energy: -233.570485 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -47.180 flat angles C4'-P-C4' energy: -56.334 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: -142.200 (S_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: 159 Temperature: 1.250000 Total energy: -782.110729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.110729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.110729 (E_RNA) where: Base-Base interactions energy: -433.158 where: short stacking energy: -182.638 Base-Backbone interact. energy: -1.239 local terms energy: -203.714252 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -54.816 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: -144.000 (S_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: 159 Temperature: 1.300000 Total energy: -772.001267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.001267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.201267 (E_RNA) where: Base-Base interactions energy: -438.303 where: short stacking energy: -188.666 Base-Backbone interact. energy: -0.552 local terms energy: -196.346332 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -55.430 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -34.449 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -736.483039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.483039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.083039 (E_RNA) where: Base-Base interactions energy: -377.362 where: short stacking energy: -151.077 Base-Backbone interact. energy: -1.360 local terms energy: -217.360505 where: bonds (distance) C4'-P energy: -53.072 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -51.266 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -31.120 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1074.375851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.375851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.175851 (E_RNA) where: Base-Base interactions energy: -618.694 where: short stacking energy: -276.768 Base-Backbone interact. energy: -0.937 local terms energy: -312.545381 where: bonds (distance) C4'-P energy: -58.088 bonds (distance) P-C4' energy: -54.205 flat angles C4'-P-C4' energy: -68.568 flat angles P-C4'-P energy: -45.021 tors. eta vs tors. theta energy: -86.663 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1040.053163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.053163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.853163 (E_RNA) where: Base-Base interactions energy: -612.076 where: short stacking energy: -269.456 Base-Backbone interact. energy: -1.344 local terms energy: -284.433166 where: bonds (distance) C4'-P energy: -55.107 bonds (distance) P-C4' energy: -56.855 flat angles C4'-P-C4' energy: -62.253 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -76.691 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -995.376352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.376352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.376352 (E_RNA) where: Base-Base interactions energy: -556.956 where: short stacking energy: -232.704 Base-Backbone interact. energy: -2.058 local terms energy: -292.361867 where: bonds (distance) C4'-P energy: -56.969 bonds (distance) P-C4' energy: -59.778 flat angles C4'-P-C4' energy: -68.413 flat angles P-C4'-P energy: -43.374 tors. eta vs tors. theta energy: -63.828 Dist. restrs. and SS energy: -144.000 (S_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: 160 Temperature: 1.050000 Total energy: -986.593963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.593963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.593963 (E_RNA) where: Base-Base interactions energy: -571.658 where: short stacking energy: -272.479 Base-Backbone interact. energy: -1.047 local terms energy: -269.888979 where: bonds (distance) C4'-P energy: -33.958 bonds (distance) P-C4' energy: -59.072 flat angles C4'-P-C4' energy: -61.214 flat angles P-C4'-P energy: -36.037 tors. eta vs tors. theta energy: -79.608 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -941.383115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.383115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.183115 (E_RNA) where: Base-Base interactions energy: -551.552 where: short stacking energy: -255.001 Base-Backbone interact. energy: -1.382 local terms energy: -246.248565 where: bonds (distance) C4'-P energy: -51.431 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -73.355 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -923.726821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.726821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.326821 (E_RNA) where: Base-Base interactions energy: -538.552 where: short stacking energy: -232.567 Base-Backbone interact. energy: -0.748 local terms energy: -244.027540 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -62.324 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -69.214 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -821.703185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.703185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.503185 (E_RNA) where: Base-Base interactions energy: -445.766 where: short stacking energy: -208.148 Base-Backbone interact. energy: 1.856 local terms energy: -235.592935 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -53.538 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -55.975 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -830.750021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.750021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.550021 (E_RNA) where: Base-Base interactions energy: -441.924 where: short stacking energy: -186.417 Base-Backbone interact. energy: -0.544 local terms energy: -246.082349 where: bonds (distance) C4'-P energy: -58.145 bonds (distance) P-C4' energy: -51.635 flat angles C4'-P-C4' energy: -53.222 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -52.187 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -768.229207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.229207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.829207 (E_RNA) where: Base-Base interactions energy: -409.462 where: short stacking energy: -171.390 Base-Backbone interact. energy: 1.647 local terms energy: -220.014155 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -51.240 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -40.764 Dist. restrs. and SS energy: -140.400 (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: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -748.881803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.881803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.681803 (E_RNA) where: Base-Base interactions energy: -382.647 where: short stacking energy: -156.927 Base-Backbone interact. energy: 0.353 local terms energy: -224.388039 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -60.559 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1084.907257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.907257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.907257 (E_RNA) where: Base-Base interactions energy: -652.432 where: short stacking energy: -283.669 Base-Backbone interact. energy: -0.599 local terms energy: -287.876127 where: bonds (distance) C4'-P energy: -51.328 bonds (distance) P-C4' energy: -55.010 flat angles C4'-P-C4' energy: -58.904 flat angles P-C4'-P energy: -41.239 tors. eta vs tors. theta energy: -81.395 Dist. restrs. and SS energy: -144.000 (S_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: 161 Temperature: 0.950000 Total energy: -1046.790381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.790381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.590381 (E_RNA) where: Base-Base interactions energy: -621.038 where: short stacking energy: -268.459 Base-Backbone interact. energy: 0.253 local terms energy: -283.805808 where: bonds (distance) C4'-P energy: -49.791 bonds (distance) P-C4' energy: -56.613 flat angles C4'-P-C4' energy: -67.752 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -74.711 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -999.831320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.831320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.631320 (E_RNA) where: Base-Base interactions energy: -567.116 where: short stacking energy: -243.272 Base-Backbone interact. energy: -0.376 local terms energy: -290.139063 where: bonds (distance) C4'-P energy: -52.758 bonds (distance) P-C4' energy: -57.726 flat angles C4'-P-C4' energy: -64.580 flat angles P-C4'-P energy: -45.791 tors. eta vs tors. theta energy: -69.284 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -973.183610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.183610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.183610 (E_RNA) where: Base-Base interactions energy: -564.194 where: short stacking energy: -255.503 Base-Backbone interact. energy: -0.556 local terms energy: -264.433556 where: bonds (distance) C4'-P energy: -47.623 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -63.842 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -78.960 Dist. restrs. and SS energy: -144.000 (S_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: 161 Temperature: 1.100000 Total energy: -945.852910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.852910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.452910 (E_RNA) where: Base-Base interactions energy: -549.021 where: short stacking energy: -247.508 Base-Backbone interact. energy: 0.349 local terms energy: -256.781466 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -56.307 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -75.119 Dist. restrs. and SS energy: -140.400 (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: 161 Temperature: 1.150000 Total energy: -932.458939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.458939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.458939 (E_RNA) where: Base-Base interactions energy: -527.194 where: short stacking energy: -228.816 Base-Backbone interact. energy: -0.558 local terms energy: -260.706923 where: bonds (distance) C4'-P energy: -51.470 bonds (distance) P-C4' energy: -48.615 flat angles C4'-P-C4' energy: -62.554 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -75.123 Dist. restrs. and SS energy: -144.000 (S_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: 161 Temperature: 1.200000 Total energy: -806.510747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.510747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.110747 (E_RNA) where: Base-Base interactions energy: -423.810 where: short stacking energy: -186.883 Base-Backbone interact. energy: -0.282 local terms energy: -242.018677 where: bonds (distance) C4'-P energy: -49.917 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -48.358 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: -140.400 (S_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: 161 Temperature: 1.250000 Total energy: -803.139696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.139696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.139696 (E_RNA) where: Base-Base interactions energy: -440.177 where: short stacking energy: -180.617 Base-Backbone interact. energy: 1.401 local terms energy: -220.363312 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -37.961 tors. eta vs tors. theta energy: -40.679 Dist. restrs. and SS energy: -144.000 (S_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: 161 Temperature: 1.300000 Total energy: -764.671095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.671095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.671095 (E_RNA) where: Base-Base interactions energy: -398.014 where: short stacking energy: -161.148 Base-Backbone interact. energy: -0.301 local terms energy: -222.355756 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -59.904 flat angles C4'-P-C4' energy: -45.957 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: -144.000 (S_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: 161 Temperature: 1.350000 Total energy: -769.119143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.119143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.119143 (E_RNA) where: Base-Base interactions energy: -396.498 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.415 local terms energy: -228.206372 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -53.383 flat angles P-C4'-P energy: -45.072 tors. eta vs tors. theta energy: -42.105 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1055.000713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.000713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.800713 (E_RNA) where: Base-Base interactions energy: -616.517 where: short stacking energy: -272.411 Base-Backbone interact. energy: -0.401 local terms energy: -295.883195 where: bonds (distance) C4'-P energy: -52.504 bonds (distance) P-C4' energy: -62.345 flat angles C4'-P-C4' energy: -67.031 flat angles P-C4'-P energy: -44.605 tors. eta vs tors. theta energy: -69.399 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1058.221736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.221736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.221736 (E_RNA) where: Base-Base interactions energy: -620.060 where: short stacking energy: -263.155 Base-Backbone interact. energy: -0.302 local terms energy: -293.860239 where: bonds (distance) C4'-P energy: -51.951 bonds (distance) P-C4' energy: -57.324 flat angles C4'-P-C4' energy: -68.492 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -77.659 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -994.431376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.431376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.431376 (E_RNA) where: Base-Base interactions energy: -561.996 where: short stacking energy: -243.433 Base-Backbone interact. energy: -1.391 local terms energy: -287.044595 where: bonds (distance) C4'-P energy: -50.520 bonds (distance) P-C4' energy: -58.926 flat angles C4'-P-C4' energy: -59.727 flat angles P-C4'-P energy: -48.164 tors. eta vs tors. theta energy: -69.708 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -962.717081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.717081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.117081 (E_RNA) where: Base-Base interactions energy: -560.509 where: short stacking energy: -261.451 Base-Backbone interact. energy: 0.372 local terms energy: -263.979991 where: bonds (distance) C4'-P energy: -49.631 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -62.407 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -70.470 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -990.311466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.311466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.111466 (E_RNA) where: Base-Base interactions energy: -559.078 where: short stacking energy: -260.892 Base-Backbone interact. energy: 0.504 local terms energy: -289.536803 where: bonds (distance) C4'-P energy: -50.010 bonds (distance) P-C4' energy: -60.545 flat angles C4'-P-C4' energy: -53.568 flat angles P-C4'-P energy: -39.545 tors. eta vs tors. theta energy: -85.868 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -921.261690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.261690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.061690 (E_RNA) where: Base-Base interactions energy: -526.155 where: short stacking energy: -220.851 Base-Backbone interact. energy: -1.051 local terms energy: -251.855544 where: bonds (distance) C4'-P energy: -54.303 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -56.757 flat angles P-C4'-P energy: -42.325 tors. eta vs tors. theta energy: -59.279 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -823.959591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.959591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.959591 (E_RNA) where: Base-Base interactions energy: -456.777 where: short stacking energy: -207.182 Base-Backbone interact. energy: -1.849 local terms energy: -221.333671 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -53.898 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -55.878 Dist. restrs. and SS energy: -144.000 (S_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: 162 Temperature: 1.250000 Total energy: -780.651112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.651112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.251112 (E_RNA) where: Base-Base interactions energy: -427.029 where: short stacking energy: -177.565 Base-Backbone interact. energy: 3.547 local terms energy: -216.769024 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -58.880 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -767.425354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.425354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.825354 (E_RNA) where: Base-Base interactions energy: -405.858 where: short stacking energy: -171.874 Base-Backbone interact. energy: 2.093 local terms energy: -225.060515 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -58.169 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -775.429304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.429304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.229304 (E_RNA) where: Base-Base interactions energy: -418.446 where: short stacking energy: -177.311 Base-Backbone interact. energy: 1.467 local terms energy: -216.250635 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -52.806 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1045.808604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.808604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.808604 (E_RNA) where: Base-Base interactions energy: -610.228 where: short stacking energy: -257.196 Base-Backbone interact. energy: -1.631 local terms energy: -289.949007 where: bonds (distance) C4'-P energy: -52.294 bonds (distance) P-C4' energy: -64.071 flat angles C4'-P-C4' energy: -63.574 flat angles P-C4'-P energy: -40.951 tors. eta vs tors. theta energy: -69.059 Dist. restrs. and SS energy: -144.000 (S_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: -1041.618540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.618540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.418540 (E_RNA) where: Base-Base interactions energy: -611.878 where: short stacking energy: -264.965 Base-Backbone interact. energy: -0.509 local terms energy: -287.031967 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -56.741 flat angles C4'-P-C4' energy: -61.631 flat angles P-C4'-P energy: -38.559 tors. eta vs tors. theta energy: -82.637 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1010.428816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.428816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.428816 (E_RNA) where: Base-Base interactions energy: -578.327 where: short stacking energy: -263.337 Base-Backbone interact. energy: -1.060 local terms energy: -287.041925 where: bonds (distance) C4'-P energy: -44.140 bonds (distance) P-C4' energy: -55.982 flat angles C4'-P-C4' energy: -63.341 flat angles P-C4'-P energy: -46.874 tors. eta vs tors. theta energy: -76.706 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -976.578807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.578807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.978807 (E_RNA) where: Base-Base interactions energy: -561.442 where: short stacking energy: -259.820 Base-Backbone interact. energy: -0.570 local terms energy: -275.966724 where: bonds (distance) C4'-P energy: -50.659 bonds (distance) P-C4' energy: -55.818 flat angles C4'-P-C4' energy: -60.151 flat angles P-C4'-P energy: -37.753 tors. eta vs tors. theta energy: -71.586 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -959.104758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.104758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.904758 (E_RNA) where: Base-Base interactions energy: -566.362 where: short stacking energy: -232.140 Base-Backbone interact. energy: 1.540 local terms energy: -252.082103 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -62.804 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -61.661 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -925.934674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.934674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.934674 (E_RNA) where: Base-Base interactions energy: -529.805 where: short stacking energy: -225.749 Base-Backbone interact. energy: 1.492 local terms energy: -253.622486 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -57.617 flat angles C4'-P-C4' energy: -57.350 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -73.108 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -815.486234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.486234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.686234 (E_RNA) where: Base-Base interactions energy: -434.210 where: short stacking energy: -193.787 Base-Backbone interact. energy: -0.987 local terms energy: -243.489225 where: bonds (distance) C4'-P energy: -52.367 bonds (distance) P-C4' energy: -53.391 flat angles C4'-P-C4' energy: -53.437 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -784.628926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.628926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.428926 (E_RNA) where: Base-Base interactions energy: -425.705 where: short stacking energy: -184.787 Base-Backbone interact. energy: -0.163 local terms energy: -216.561048 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -774.420498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.420498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.020498 (E_RNA) where: Base-Base interactions energy: -420.289 where: short stacking energy: -175.351 Base-Backbone interact. energy: 0.716 local terms energy: -214.447177 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -50.538 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -765.609503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.609503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.609503 (E_RNA) where: Base-Base interactions energy: -414.414 where: short stacking energy: -181.782 Base-Backbone interact. energy: -1.056 local terms energy: -215.139523 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -52.522 flat angles C4'-P-C4' energy: -63.064 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1052.740136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.740136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.740136 (E_RNA) where: Base-Base interactions energy: -615.205 where: short stacking energy: -273.271 Base-Backbone interact. energy: -0.631 local terms energy: -292.903712 where: bonds (distance) C4'-P energy: -52.258 bonds (distance) P-C4' energy: -54.884 flat angles C4'-P-C4' energy: -68.650 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -80.944 Dist. restrs. and SS energy: -144.000 (S_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: -1051.949852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.949852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.949852 (E_RNA) where: Base-Base interactions energy: -601.023 where: short stacking energy: -285.492 Base-Backbone interact. energy: -1.433 local terms energy: -305.494023 where: bonds (distance) C4'-P energy: -52.275 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -70.842 flat angles P-C4'-P energy: -45.536 tors. eta vs tors. theta energy: -85.603 Dist. restrs. and SS energy: -144.000 (S_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: 164 Temperature: 1.000000 Total energy: -1011.059145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.059145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.059145 (E_RNA) where: Base-Base interactions energy: -564.997 where: short stacking energy: -254.892 Base-Backbone interact. energy: -0.623 local terms energy: -301.439322 where: bonds (distance) C4'-P energy: -58.532 bonds (distance) P-C4' energy: -54.371 flat angles C4'-P-C4' energy: -58.201 flat angles P-C4'-P energy: -44.827 tors. eta vs tors. theta energy: -85.508 Dist. restrs. and SS energy: -144.000 (S_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: 164 Temperature: 1.050000 Total energy: -1009.765949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.765949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.965949 (E_RNA) where: Base-Base interactions energy: -586.990 where: short stacking energy: -266.480 Base-Backbone interact. energy: 0.258 local terms energy: -286.234134 where: bonds (distance) C4'-P energy: -49.950 bonds (distance) P-C4' energy: -52.310 flat angles C4'-P-C4' energy: -62.978 flat angles P-C4'-P energy: -40.361 tors. eta vs tors. theta energy: -80.636 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -941.619550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.619550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.419550 (E_RNA) where: Base-Base interactions energy: -537.506 where: short stacking energy: -238.362 Base-Backbone interact. energy: 1.097 local terms energy: -263.011025 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -59.917 flat angles C4'-P-C4' energy: -59.586 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -66.129 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -896.931732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.931732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.531732 (E_RNA) where: Base-Base interactions energy: -513.431 where: short stacking energy: -223.186 Base-Backbone interact. energy: 1.055 local terms energy: -244.155533 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -52.948 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -61.756 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -828.510376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.510376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.310376 (E_RNA) where: Base-Base interactions energy: -445.928 where: short stacking energy: -192.008 Base-Backbone interact. energy: 3.026 local terms energy: -243.408143 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -52.321 flat angles C4'-P-C4' energy: -61.946 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: -142.200 (S_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: 164 Temperature: 1.250000 Total energy: -778.693421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.693421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.293421 (E_RNA) where: Base-Base interactions energy: -423.628 where: short stacking energy: -164.486 Base-Backbone interact. energy: 0.335 local terms energy: -215.000503 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -50.151 flat angles C4'-P-C4' energy: -55.535 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -35.700 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -807.862147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.862147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.062147 (E_RNA) where: Base-Base interactions energy: -457.491 where: short stacking energy: -185.905 Base-Backbone interact. energy: -1.682 local terms energy: -211.889399 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -53.753 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -783.517884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.517884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.117884 (E_RNA) where: Base-Base interactions energy: -414.024 where: short stacking energy: -166.273 Base-Backbone interact. energy: 0.716 local terms energy: -229.810246 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -55.010 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1048.686685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.686685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.086685 (E_RNA) where: Base-Base interactions energy: -600.268 where: short stacking energy: -279.158 Base-Backbone interact. energy: 1.274 local terms energy: -311.092877 where: bonds (distance) C4'-P energy: -57.236 bonds (distance) P-C4' energy: -65.006 flat angles C4'-P-C4' energy: -66.450 flat angles P-C4'-P energy: -42.752 tors. eta vs tors. theta energy: -79.649 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1047.479546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.479546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.279546 (E_RNA) where: Base-Base interactions energy: -610.065 where: short stacking energy: -263.835 Base-Backbone interact. energy: 0.667 local terms energy: -295.881650 where: bonds (distance) C4'-P energy: -58.530 bonds (distance) P-C4' energy: -51.526 flat angles C4'-P-C4' energy: -62.672 flat angles P-C4'-P energy: -42.193 tors. eta vs tors. theta energy: -80.960 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1006.844927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.844927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.444927 (E_RNA) where: Base-Base interactions energy: -567.624 where: short stacking energy: -270.819 Base-Backbone interact. energy: 2.814 local terms energy: -301.634679 where: bonds (distance) C4'-P energy: -57.482 bonds (distance) P-C4' energy: -52.381 flat angles C4'-P-C4' energy: -64.489 flat angles P-C4'-P energy: -42.493 tors. eta vs tors. theta energy: -84.789 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -991.572268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.572268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.572268 (E_RNA) where: Base-Base interactions energy: -571.947 where: short stacking energy: -242.861 Base-Backbone interact. energy: -0.692 local terms energy: -274.932628 where: bonds (distance) C4'-P energy: -54.578 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -57.720 flat angles P-C4'-P energy: -42.528 tors. eta vs tors. theta energy: -68.499 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -935.562408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.562408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.562408 (E_RNA) where: Base-Base interactions energy: -545.191 where: short stacking energy: -228.515 Base-Backbone interact. energy: -2.500 local terms energy: -243.870859 where: bonds (distance) C4'-P energy: -53.848 bonds (distance) P-C4' energy: -54.107 flat angles C4'-P-C4' energy: -52.227 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -61.227 Dist. restrs. and SS energy: -144.000 (S_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: 165 Temperature: 1.150000 Total energy: -845.218750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.218750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.218750 (E_RNA) where: Base-Base interactions energy: -457.116 where: short stacking energy: -196.637 Base-Backbone interact. energy: -0.732 local terms energy: -243.371149 where: bonds (distance) C4'-P energy: -53.217 bonds (distance) P-C4' energy: -59.860 flat angles C4'-P-C4' energy: -56.270 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: -144.000 (S_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: 165 Temperature: 1.200000 Total energy: -856.934356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.934356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.934356 (E_RNA) where: Base-Base interactions energy: -481.884 where: short stacking energy: -204.046 Base-Backbone interact. energy: 2.197 local terms energy: -233.247893 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -55.280 flat angles C4'-P-C4' energy: -54.820 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -52.705 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -838.589633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.589633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.589633 (E_RNA) where: Base-Base interactions energy: -464.391 where: short stacking energy: -192.300 Base-Backbone interact. energy: 2.476 local terms energy: -232.674693 where: bonds (distance) C4'-P energy: -58.875 bonds (distance) P-C4' energy: -56.504 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: -144.000 (S_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: 165 Temperature: 1.300000 Total energy: -775.043886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.043886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.843886 (E_RNA) where: Base-Base interactions energy: -419.570 where: short stacking energy: -166.919 Base-Backbone interact. energy: 1.054 local terms energy: -214.327836 where: bonds (distance) C4'-P energy: -56.557 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -765.180326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.180326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.780326 (E_RNA) where: Base-Base interactions energy: -414.644 where: short stacking energy: -185.166 Base-Backbone interact. energy: 1.980 local terms energy: -212.115859 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -58.474 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1047.635931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.635931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.635931 (E_RNA) where: Base-Base interactions energy: -616.938 where: short stacking energy: -267.594 Base-Backbone interact. energy: -0.378 local terms energy: -286.320534 where: bonds (distance) C4'-P energy: -48.674 bonds (distance) P-C4' energy: -62.493 flat angles C4'-P-C4' energy: -66.966 flat angles P-C4'-P energy: -38.332 tors. eta vs tors. theta energy: -69.855 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1061.419339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.419339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.219339 (E_RNA) where: Base-Base interactions energy: -616.248 where: short stacking energy: -273.097 Base-Backbone interact. energy: -0.791 local terms energy: -302.180204 where: bonds (distance) C4'-P energy: -51.349 bonds (distance) P-C4' energy: -56.666 flat angles C4'-P-C4' energy: -60.608 flat angles P-C4'-P energy: -46.690 tors. eta vs tors. theta energy: -86.866 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1020.862308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.862308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.062308 (E_RNA) where: Base-Base interactions energy: -589.549 where: short stacking energy: -272.436 Base-Backbone interact. energy: -1.189 local terms energy: -293.323544 where: bonds (distance) C4'-P energy: -54.174 bonds (distance) P-C4' energy: -54.439 flat angles C4'-P-C4' energy: -56.603 flat angles P-C4'-P energy: -45.497 tors. eta vs tors. theta energy: -82.610 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -962.692875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.692875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.692875 (E_RNA) where: Base-Base interactions energy: -544.534 where: short stacking energy: -236.767 Base-Backbone interact. energy: -0.682 local terms energy: -273.477122 where: bonds (distance) C4'-P energy: -56.211 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -60.339 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -76.733 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -907.327272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.327272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.927272 (E_RNA) where: Base-Base interactions energy: -505.859 where: short stacking energy: -215.841 Base-Backbone interact. energy: -1.141 local terms energy: -259.927509 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -54.528 flat angles C4'-P-C4' energy: -53.034 flat angles P-C4'-P energy: -36.775 tors. eta vs tors. theta energy: -68.069 Dist. restrs. and SS energy: -140.400 (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: 166 Temperature: 1.150000 Total energy: -806.980287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.980287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.780287 (E_RNA) where: Base-Base interactions energy: -438.557 where: short stacking energy: -184.857 Base-Backbone interact. energy: 0.413 local terms energy: -226.636310 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -857.076155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.076155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.876155 (E_RNA) where: Base-Base interactions energy: -466.357 where: short stacking energy: -188.019 Base-Backbone interact. energy: -1.402 local terms energy: -247.116724 where: bonds (distance) C4'-P energy: -55.480 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -62.302 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -55.916 Dist. restrs. and SS energy: -142.200 (S_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: -840.405611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.405611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.005611 (E_RNA) where: Base-Base interactions energy: -442.595 where: short stacking energy: -185.380 Base-Backbone interact. energy: -0.478 local terms energy: -256.932525 where: bonds (distance) C4'-P energy: -48.049 bonds (distance) P-C4' energy: -48.504 flat angles C4'-P-C4' energy: -57.351 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -64.833 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -780.124587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.124587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.724587 (E_RNA) where: Base-Base interactions energy: -421.406 where: short stacking energy: -181.061 Base-Backbone interact. energy: -0.616 local terms energy: -217.702017 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -58.274 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -42.421 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -750.028099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.028099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.628099 (E_RNA) where: Base-Base interactions energy: -399.829 where: short stacking energy: -164.137 Base-Backbone interact. energy: 1.276 local terms energy: -211.075589 where: bonds (distance) C4'-P energy: -47.403 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -51.813 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -42.054 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1028.150253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.150253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.950253 (E_RNA) where: Base-Base interactions energy: -606.879 where: short stacking energy: -252.878 Base-Backbone interact. energy: 0.806 local terms energy: -279.876464 where: bonds (distance) C4'-P energy: -51.993 bonds (distance) P-C4' energy: -55.907 flat angles C4'-P-C4' energy: -60.511 flat angles P-C4'-P energy: -42.339 tors. eta vs tors. theta energy: -69.126 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1068.373363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.373363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.973363 (E_RNA) where: Base-Base interactions energy: -626.937 where: short stacking energy: -286.075 Base-Backbone interact. energy: -0.567 local terms energy: -300.468815 where: bonds (distance) C4'-P energy: -53.918 bonds (distance) P-C4' energy: -60.685 flat angles C4'-P-C4' energy: -66.428 flat angles P-C4'-P energy: -38.277 tors. eta vs tors. theta energy: -81.160 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1039.769940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.769940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.569940 (E_RNA) where: Base-Base interactions energy: -602.121 where: short stacking energy: -278.339 Base-Backbone interact. energy: 0.328 local terms energy: -295.777435 where: bonds (distance) C4'-P energy: -59.961 bonds (distance) P-C4' energy: -54.386 flat angles C4'-P-C4' energy: -57.734 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -88.157 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -980.059124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.059124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.659124 (E_RNA) where: Base-Base interactions energy: -573.480 where: short stacking energy: -270.731 Base-Backbone interact. energy: -1.135 local terms energy: -265.044457 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -59.398 flat angles C4'-P-C4' energy: -59.682 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -73.044 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -934.465834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.465834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.265834 (E_RNA) where: Base-Base interactions energy: -544.905 where: short stacking energy: -226.576 Base-Backbone interact. energy: -0.788 local terms energy: -246.573132 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -62.358 flat angles P-C4'-P energy: -37.843 tors. eta vs tors. theta energy: -63.118 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -866.425157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.425157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.425157 (E_RNA) where: Base-Base interactions energy: -469.592 where: short stacking energy: -220.131 Base-Backbone interact. energy: -0.403 local terms energy: -252.430073 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -50.669 flat angles C4'-P-C4' energy: -58.713 flat angles P-C4'-P energy: -40.781 tors. eta vs tors. theta energy: -60.146 Dist. restrs. and SS energy: -144.000 (S_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: 167 Temperature: 1.200000 Total energy: -870.746259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.746259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.746259 (E_RNA) where: Base-Base interactions energy: -468.302 where: short stacking energy: -205.852 Base-Backbone interact. energy: 0.432 local terms energy: -258.876242 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -57.407 flat angles P-C4'-P energy: -43.980 tors. eta vs tors. theta energy: -59.953 Dist. restrs. and SS energy: -144.000 (S_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: -853.713280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.713280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.513280 (E_RNA) where: Base-Base interactions energy: -472.041 where: short stacking energy: -199.705 Base-Backbone interact. energy: -0.683 local terms energy: -238.788726 where: bonds (distance) C4'-P energy: -53.845 bonds (distance) P-C4' energy: -54.353 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -57.465 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -786.210397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.210397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.210397 (E_RNA) where: Base-Base interactions energy: -411.754 where: short stacking energy: -170.818 Base-Backbone interact. energy: -0.439 local terms energy: -230.018365 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -53.623 flat angles C4'-P-C4' energy: -50.391 flat angles P-C4'-P energy: -44.982 tors. eta vs tors. theta energy: -40.929 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -743.368059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.368059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.768059 (E_RNA) where: Base-Base interactions energy: -410.799 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.045 local terms energy: -193.924736 where: bonds (distance) C4'-P energy: -43.764 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -38.655 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1075.550519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.550519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.350519 (E_RNA) where: Base-Base interactions energy: -619.899 where: short stacking energy: -282.318 Base-Backbone interact. energy: -0.990 local terms energy: -312.462374 where: bonds (distance) C4'-P energy: -56.257 bonds (distance) P-C4' energy: -53.949 flat angles C4'-P-C4' energy: -70.143 flat angles P-C4'-P energy: -47.156 tors. eta vs tors. theta energy: -84.957 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1031.532907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.532907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.332907 (E_RNA) where: Base-Base interactions energy: -605.875 where: short stacking energy: -274.665 Base-Backbone interact. energy: -0.241 local terms energy: -283.216722 where: bonds (distance) C4'-P energy: -60.983 bonds (distance) P-C4' energy: -56.558 flat angles C4'-P-C4' energy: -54.267 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -76.538 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1025.116777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.116777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.116777 (E_RNA) where: Base-Base interactions energy: -582.981 where: short stacking energy: -257.816 Base-Backbone interact. energy: -1.366 local terms energy: -296.769448 where: bonds (distance) C4'-P energy: -56.572 bonds (distance) P-C4' energy: -59.328 flat angles C4'-P-C4' energy: -63.462 flat angles P-C4'-P energy: -42.137 tors. eta vs tors. theta energy: -75.270 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -959.612826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.612826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.612826 (E_RNA) where: Base-Base interactions energy: -534.886 where: short stacking energy: -244.958 Base-Backbone interact. energy: -0.506 local terms energy: -280.220751 where: bonds (distance) C4'-P energy: -48.228 bonds (distance) P-C4' energy: -59.210 flat angles C4'-P-C4' energy: -66.084 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -72.168 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -905.904273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.904273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.504273 (E_RNA) where: Base-Base interactions energy: -505.819 where: short stacking energy: -218.745 Base-Backbone interact. energy: -0.494 local terms energy: -259.191113 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -59.499 flat angles P-C4'-P energy: -43.459 tors. eta vs tors. theta energy: -67.061 Dist. restrs. and SS energy: -140.400 (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: 168 Temperature: 1.150000 Total energy: -843.767310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.767310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.567310 (E_RNA) where: Base-Base interactions energy: -469.893 where: short stacking energy: -200.403 Base-Backbone interact. energy: 3.844 local terms energy: -235.518239 where: bonds (distance) C4'-P energy: -53.193 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -842.654881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.654881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.454881 (E_RNA) where: Base-Base interactions energy: -450.238 where: short stacking energy: -201.708 Base-Backbone interact. energy: -1.849 local terms energy: -248.367658 where: bonds (distance) C4'-P energy: -58.458 bonds (distance) P-C4' energy: -55.898 flat angles C4'-P-C4' energy: -52.321 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -53.519 Dist. restrs. and SS energy: -142.200 (S_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: 168 Temperature: 1.250000 Total energy: -822.954316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.954316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.754316 (E_RNA) where: Base-Base interactions energy: -441.742 where: short stacking energy: -199.016 Base-Backbone interact. energy: -0.138 local terms energy: -238.874398 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -49.667 flat angles P-C4'-P energy: -39.488 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -796.594410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.594410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.394410 (E_RNA) where: Base-Base interactions energy: -440.074 where: short stacking energy: -179.598 Base-Backbone interact. energy: 3.161 local terms energy: -217.480845 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -48.066 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -38.514 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -758.946332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.946332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.946332 (E_RNA) where: Base-Base interactions energy: -428.391 where: short stacking energy: -174.396 Base-Backbone interact. energy: -1.032 local terms energy: -194.523394 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -44.615 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1057.875152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.875152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.875152 (E_RNA) where: Base-Base interactions energy: -611.336 where: short stacking energy: -271.476 Base-Backbone interact. energy: 0.323 local terms energy: -302.862104 where: bonds (distance) C4'-P energy: -54.947 bonds (distance) P-C4' energy: -60.555 flat angles C4'-P-C4' energy: -65.827 flat angles P-C4'-P energy: -45.591 tors. eta vs tors. theta energy: -75.943 Dist. restrs. and SS energy: -144.000 (S_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: 169 Temperature: 0.950000 Total energy: -1045.864001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.864001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.264001 (E_RNA) where: Base-Base interactions energy: -613.738 where: short stacking energy: -272.336 Base-Backbone interact. energy: -1.185 local terms energy: -292.340895 where: bonds (distance) C4'-P energy: -54.490 bonds (distance) P-C4' energy: -55.113 flat angles C4'-P-C4' energy: -60.874 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -84.461 Dist. restrs. and SS energy: -138.600 (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: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1009.269746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.269746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.269746 (E_RNA) where: Base-Base interactions energy: -584.099 where: short stacking energy: -239.217 Base-Backbone interact. energy: 0.234 local terms energy: -281.404206 where: bonds (distance) C4'-P energy: -51.104 bonds (distance) P-C4' energy: -56.628 flat angles C4'-P-C4' energy: -62.339 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -71.407 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -986.750150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.750150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.750150 (E_RNA) where: Base-Base interactions energy: -555.585 where: short stacking energy: -266.095 Base-Backbone interact. energy: 0.142 local terms energy: -287.306937 where: bonds (distance) C4'-P energy: -53.321 bonds (distance) P-C4' energy: -51.947 flat angles C4'-P-C4' energy: -68.315 flat angles P-C4'-P energy: -40.879 tors. eta vs tors. theta energy: -72.846 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -896.666997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.666997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.266997 (E_RNA) where: Base-Base interactions energy: -473.370 where: short stacking energy: -220.436 Base-Backbone interact. energy: -0.835 local terms energy: -282.062721 where: bonds (distance) C4'-P energy: -54.806 bonds (distance) P-C4' energy: -57.370 flat angles C4'-P-C4' energy: -61.699 flat angles P-C4'-P energy: -39.269 tors. eta vs tors. theta energy: -68.919 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -848.117668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.117668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.517668 (E_RNA) where: Base-Base interactions energy: -467.504 where: short stacking energy: -195.386 Base-Backbone interact. energy: 2.034 local terms energy: -244.048370 where: bonds (distance) C4'-P energy: -52.828 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -36.453 tors. eta vs tors. theta energy: -58.039 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -816.845354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.845354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.645354 (E_RNA) where: Base-Base interactions energy: -436.957 where: short stacking energy: -188.471 Base-Backbone interact. energy: -0.944 local terms energy: -236.744118 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -50.864 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -37.884 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: -142.200 (S_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: 169 Temperature: 1.250000 Total energy: -782.319907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.319907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.119907 (E_RNA) where: Base-Base interactions energy: -431.692 where: short stacking energy: -180.956 Base-Backbone interact. energy: 0.744 local terms energy: -209.172430 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -39.089 flat angles C4'-P-C4' energy: -56.839 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -823.209786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.209786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.009786 (E_RNA) where: Base-Base interactions energy: -459.123 where: short stacking energy: -195.848 Base-Backbone interact. energy: -1.341 local terms energy: -220.546262 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -755.029787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.029787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.029787 (E_RNA) where: Base-Base interactions energy: -388.415 where: short stacking energy: -157.775 Base-Backbone interact. energy: 0.163 local terms energy: -231.778449 where: bonds (distance) C4'-P energy: -50.919 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -52.845 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1059.409754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.409754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.209754 (E_RNA) where: Base-Base interactions energy: -617.732 where: short stacking energy: -264.972 Base-Backbone interact. energy: -0.260 local terms energy: -299.218147 where: bonds (distance) C4'-P energy: -51.326 bonds (distance) P-C4' energy: -60.018 flat angles C4'-P-C4' energy: -70.550 flat angles P-C4'-P energy: -34.835 tors. eta vs tors. theta energy: -82.489 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1042.732783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.732783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.532783 (E_RNA) where: Base-Base interactions energy: -593.886 where: short stacking energy: -275.012 Base-Backbone interact. energy: 1.480 local terms energy: -308.127106 where: bonds (distance) C4'-P energy: -59.806 bonds (distance) P-C4' energy: -57.026 flat angles C4'-P-C4' energy: -60.813 flat angles P-C4'-P energy: -43.189 tors. eta vs tors. theta energy: -87.293 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1017.176972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.176972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.776972 (E_RNA) where: Base-Base interactions energy: -594.834 where: short stacking energy: -267.006 Base-Backbone interact. energy: 0.514 local terms energy: -282.456536 where: bonds (distance) C4'-P energy: -56.501 bonds (distance) P-C4' energy: -52.776 flat angles C4'-P-C4' energy: -56.899 flat angles P-C4'-P energy: -42.229 tors. eta vs tors. theta energy: -74.051 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -957.554780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.554780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.154780 (E_RNA) where: Base-Base interactions energy: -553.488 where: short stacking energy: -244.725 Base-Backbone interact. energy: -1.872 local terms energy: -261.795241 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -53.658 flat angles C4'-P-C4' energy: -62.560 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -65.697 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -869.026564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.026564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.826564 (E_RNA) where: Base-Base interactions energy: -487.067 where: short stacking energy: -217.255 Base-Backbone interact. energy: -0.484 local terms energy: -239.275600 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -60.246 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: -142.200 (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: 170 Temperature: 1.150000 Total energy: -902.028875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.028875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.828875 (E_RNA) where: Base-Base interactions energy: -515.524 where: short stacking energy: -239.391 Base-Backbone interact. energy: -1.791 local terms energy: -242.513949 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -51.701 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -64.998 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -871.331043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.331043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.931043 (E_RNA) where: Base-Base interactions energy: -458.346 where: short stacking energy: -207.789 Base-Backbone interact. energy: -1.770 local terms energy: -270.814292 where: bonds (distance) C4'-P energy: -54.389 bonds (distance) P-C4' energy: -59.730 flat angles C4'-P-C4' energy: -59.593 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -61.450 Dist. restrs. and SS energy: -140.400 (S_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: 170 Temperature: 1.250000 Total energy: -786.395343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.395343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.795343 (E_RNA) where: Base-Base interactions energy: -429.395 where: short stacking energy: -193.616 Base-Backbone interact. energy: -0.606 local terms energy: -217.794454 where: bonds (distance) C4'-P energy: -49.012 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -52.035 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -804.196034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.196034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.796034 (E_RNA) where: Base-Base interactions energy: -429.986 where: short stacking energy: -170.924 Base-Backbone interact. energy: -1.250 local terms energy: -232.560150 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -52.278 flat angles C4'-P-C4' energy: -51.861 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -759.537324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.537324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.737324 (E_RNA) where: Base-Base interactions energy: -405.257 where: short stacking energy: -178.675 Base-Backbone interact. energy: -1.244 local terms energy: -216.236322 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -51.581 flat angles C4'-P-C4' energy: -50.622 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1052.722307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.722307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.122307 (E_RNA) where: Base-Base interactions energy: -598.494 where: short stacking energy: -264.525 Base-Backbone interact. energy: -0.287 local terms energy: -315.341201 where: bonds (distance) C4'-P energy: -59.653 bonds (distance) P-C4' energy: -63.624 flat angles C4'-P-C4' energy: -64.603 flat angles P-C4'-P energy: -43.447 tors. eta vs tors. theta energy: -84.015 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1036.494816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.494816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.294816 (E_RNA) where: Base-Base interactions energy: -600.694 where: short stacking energy: -273.081 Base-Backbone interact. energy: -1.152 local terms energy: -292.448799 where: bonds (distance) C4'-P energy: -55.129 bonds (distance) P-C4' energy: -51.625 flat angles C4'-P-C4' energy: -60.454 flat angles P-C4'-P energy: -44.906 tors. eta vs tors. theta energy: -80.335 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1009.015620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.015620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.615620 (E_RNA) where: Base-Base interactions energy: -614.662 where: short stacking energy: -262.329 Base-Backbone interact. energy: -0.836 local terms energy: -253.117984 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -55.623 flat angles C4'-P-C4' energy: -57.712 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -70.338 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -981.013349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.013349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.813349 (E_RNA) where: Base-Base interactions energy: -548.945 where: short stacking energy: -266.295 Base-Backbone interact. energy: -0.112 local terms energy: -289.755991 where: bonds (distance) C4'-P energy: -53.279 bonds (distance) P-C4' energy: -54.821 flat angles C4'-P-C4' energy: -65.233 flat angles P-C4'-P energy: -47.697 tors. eta vs tors. theta energy: -68.725 Dist. restrs. and SS energy: -142.200 (S_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: 171 Temperature: 1.100000 Total energy: -897.268489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.268489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.068489 (E_RNA) where: Base-Base interactions energy: -504.839 where: short stacking energy: -216.458 Base-Backbone interact. energy: -0.426 local terms energy: -249.803184 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -52.937 flat angles C4'-P-C4' energy: -63.807 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: -142.200 (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: 171 Temperature: 1.150000 Total energy: -922.673603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.673603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.673603 (E_RNA) where: Base-Base interactions energy: -532.336 where: short stacking energy: -217.812 Base-Backbone interact. energy: 0.980 local terms energy: -247.317364 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -59.775 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -62.470 Dist. restrs. and SS energy: -144.000 (S_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: 171 Temperature: 1.200000 Total energy: -806.228457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.228457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.428457 (E_RNA) where: Base-Base interactions energy: -443.205 where: short stacking energy: -193.576 Base-Backbone interact. energy: -1.613 local terms energy: -224.610466 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -60.361 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -44.161 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -806.694346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.694346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.894346 (E_RNA) where: Base-Base interactions energy: -434.441 where: short stacking energy: -186.055 Base-Backbone interact. energy: 0.071 local terms energy: -235.524790 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -54.310 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -52.512 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -784.336487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.336487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.936487 (E_RNA) where: Base-Base interactions energy: -423.673 where: short stacking energy: -183.713 Base-Backbone interact. energy: -0.490 local terms energy: -219.773004 where: bonds (distance) C4'-P energy: -46.743 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -50.604 flat angles P-C4'-P energy: -37.782 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -787.863849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.863849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.663849 (E_RNA) where: Base-Base interactions energy: -431.836 where: short stacking energy: -183.568 Base-Backbone interact. energy: -0.836 local terms energy: -212.991857 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -54.109 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1066.925701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.925701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.925701 (E_RNA) where: Base-Base interactions energy: -626.572 where: short stacking energy: -268.549 Base-Backbone interact. energy: -0.676 local terms energy: -295.677008 where: bonds (distance) C4'-P energy: -52.325 bonds (distance) P-C4' energy: -57.302 flat angles C4'-P-C4' energy: -63.220 flat angles P-C4'-P energy: -40.519 tors. eta vs tors. theta energy: -82.310 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1032.445301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.445301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.445301 (E_RNA) where: Base-Base interactions energy: -593.640 where: short stacking energy: -256.485 Base-Backbone interact. energy: -0.347 local terms energy: -294.458540 where: bonds (distance) C4'-P energy: -56.706 bonds (distance) P-C4' energy: -56.416 flat angles C4'-P-C4' energy: -63.065 flat angles P-C4'-P energy: -39.376 tors. eta vs tors. theta energy: -78.896 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1020.718845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.718845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.918845 (E_RNA) where: Base-Base interactions energy: -588.599 where: short stacking energy: -246.466 Base-Backbone interact. energy: -0.356 local terms energy: -294.963948 where: bonds (distance) C4'-P energy: -57.475 bonds (distance) P-C4' energy: -52.674 flat angles C4'-P-C4' energy: -65.174 flat angles P-C4'-P energy: -48.239 tors. eta vs tors. theta energy: -71.402 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -943.824673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.824673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.824673 (E_RNA) where: Base-Base interactions energy: -531.715 where: short stacking energy: -233.467 Base-Backbone interact. energy: -0.443 local terms energy: -267.667011 where: bonds (distance) C4'-P energy: -58.896 bonds (distance) P-C4' energy: -53.538 flat angles C4'-P-C4' energy: -58.741 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -63.421 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -916.707754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.707754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.307754 (E_RNA) where: Base-Base interactions energy: -518.404 where: short stacking energy: -229.773 Base-Backbone interact. energy: -2.976 local terms energy: -254.927902 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -53.335 flat angles C4'-P-C4' energy: -57.369 flat angles P-C4'-P energy: -39.562 tors. eta vs tors. theta energy: -65.051 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -892.503714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.503714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.103714 (E_RNA) where: Base-Base interactions energy: -501.348 where: short stacking energy: -202.313 Base-Backbone interact. energy: -0.808 local terms energy: -249.947577 where: bonds (distance) C4'-P energy: -53.105 bonds (distance) P-C4' energy: -61.545 flat angles C4'-P-C4' energy: -49.308 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -53.239 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -823.028293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.028293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.428293 (E_RNA) where: Base-Base interactions energy: -458.137 where: short stacking energy: -197.468 Base-Backbone interact. energy: 4.404 local terms energy: -230.695276 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -53.279 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: -138.600 (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: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -793.830722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.830722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.830722 (E_RNA) where: Base-Base interactions energy: -437.584 where: short stacking energy: -186.498 Base-Backbone interact. energy: 1.893 local terms energy: -214.139224 where: bonds (distance) C4'-P energy: -52.656 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -50.788 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -780.307442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.307442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.507442 (E_RNA) where: Base-Base interactions energy: -421.378 where: short stacking energy: -183.005 Base-Backbone interact. energy: -0.847 local terms energy: -221.281978 where: bonds (distance) C4'-P energy: -56.419 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -780.734638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.734638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.534638 (E_RNA) where: Base-Base interactions energy: -420.546 where: short stacking energy: -187.122 Base-Backbone interact. energy: -0.698 local terms energy: -217.290089 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -50.157 flat angles C4'-P-C4' energy: -60.897 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1060.400933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.400933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.400933 (E_RNA) where: Base-Base interactions energy: -613.142 where: short stacking energy: -275.200 Base-Backbone interact. energy: -0.830 local terms energy: -302.429068 where: bonds (distance) C4'-P energy: -55.576 bonds (distance) P-C4' energy: -54.390 flat angles C4'-P-C4' energy: -64.674 flat angles P-C4'-P energy: -45.417 tors. eta vs tors. theta energy: -82.372 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1026.466009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.466009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.466009 (E_RNA) where: Base-Base interactions energy: -594.207 where: short stacking energy: -262.683 Base-Backbone interact. energy: 1.534 local terms energy: -289.792871 where: bonds (distance) C4'-P energy: -51.746 bonds (distance) P-C4' energy: -49.421 flat angles C4'-P-C4' energy: -63.784 flat angles P-C4'-P energy: -44.716 tors. eta vs tors. theta energy: -80.126 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1018.983889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.983889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.983889 (E_RNA) where: Base-Base interactions energy: -588.256 where: short stacking energy: -259.932 Base-Backbone interact. energy: -0.083 local terms energy: -286.645071 where: bonds (distance) C4'-P energy: -50.223 bonds (distance) P-C4' energy: -60.007 flat angles C4'-P-C4' energy: -65.779 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -80.159 Dist. restrs. and SS energy: -144.000 (S_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: 173 Temperature: 1.050000 Total energy: -929.804361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.804361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.404361 (E_RNA) where: Base-Base interactions energy: -529.499 where: short stacking energy: -234.506 Base-Backbone interact. energy: -0.230 local terms energy: -259.674902 where: bonds (distance) C4'-P energy: -55.659 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -63.809 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -64.409 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -946.155583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.155583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.155583 (E_RNA) where: Base-Base interactions energy: -554.939 where: short stacking energy: -250.702 Base-Backbone interact. energy: 0.254 local terms energy: -247.470343 where: bonds (distance) C4'-P energy: -49.686 bonds (distance) P-C4' energy: -52.638 flat angles C4'-P-C4' energy: -47.953 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -60.276 Dist. restrs. and SS energy: -144.000 (S_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: 173 Temperature: 1.150000 Total energy: -906.326506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.326506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.526506 (E_RNA) where: Base-Base interactions energy: -506.457 where: short stacking energy: -232.422 Base-Backbone interact. energy: -0.844 local terms energy: -262.225357 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -59.315 flat angles P-C4'-P energy: -40.855 tors. eta vs tors. theta energy: -66.903 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -797.453455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.453455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.253455 (E_RNA) where: Base-Base interactions energy: -429.520 where: short stacking energy: -166.011 Base-Backbone interact. energy: -0.542 local terms energy: -225.191494 where: bonds (distance) C4'-P energy: -52.541 bonds (distance) P-C4' energy: -49.548 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -39.051 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -823.936606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.936606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.936606 (E_RNA) where: Base-Base interactions energy: -461.161 where: short stacking energy: -199.100 Base-Backbone interact. energy: -0.944 local terms energy: -217.832231 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -53.597 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -54.579 Dist. restrs. and SS energy: -144.000 (S_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: 173 Temperature: 1.300000 Total energy: -788.515575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.515575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.715575 (E_RNA) where: Base-Base interactions energy: -436.619 where: short stacking energy: -182.643 Base-Backbone interact. energy: 1.781 local terms energy: -216.878310 where: bonds (distance) C4'-P energy: -48.978 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -53.910 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -746.308080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.308080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.908080 (E_RNA) where: Base-Base interactions energy: -399.415 where: short stacking energy: -165.770 Base-Backbone interact. energy: -1.226 local terms energy: -205.266364 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -54.267 flat angles C4'-P-C4' energy: -50.999 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1057.225267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.225267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.025267 (E_RNA) where: Base-Base interactions energy: -609.487 where: short stacking energy: -279.687 Base-Backbone interact. energy: 0.114 local terms energy: -305.651923 where: bonds (distance) C4'-P energy: -51.159 bonds (distance) P-C4' energy: -62.835 flat angles C4'-P-C4' energy: -67.427 flat angles P-C4'-P energy: -42.478 tors. eta vs tors. theta energy: -81.753 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1034.118865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.118865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.718865 (E_RNA) where: Base-Base interactions energy: -573.628 where: short stacking energy: -251.911 Base-Backbone interact. energy: -0.480 local terms energy: -319.611454 where: bonds (distance) C4'-P energy: -56.413 bonds (distance) P-C4' energy: -64.131 flat angles C4'-P-C4' energy: -64.663 flat angles P-C4'-P energy: -48.407 tors. eta vs tors. theta energy: -85.997 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1020.589500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.589500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.189500 (E_RNA) where: Base-Base interactions energy: -587.590 where: short stacking energy: -256.263 Base-Backbone interact. energy: -0.594 local terms energy: -292.005508 where: bonds (distance) C4'-P energy: -58.433 bonds (distance) P-C4' energy: -54.740 flat angles C4'-P-C4' energy: -65.531 flat angles P-C4'-P energy: -43.683 tors. eta vs tors. theta energy: -69.619 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -958.582974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.582974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.982974 (E_RNA) where: Base-Base interactions energy: -530.370 where: short stacking energy: -243.073 Base-Backbone interact. energy: -0.979 local terms energy: -288.634447 where: bonds (distance) C4'-P energy: -53.317 bonds (distance) P-C4' energy: -58.132 flat angles C4'-P-C4' energy: -58.411 flat angles P-C4'-P energy: -42.384 tors. eta vs tors. theta energy: -76.391 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -896.011209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.011209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.811209 (E_RNA) where: Base-Base interactions energy: -506.081 where: short stacking energy: -219.361 Base-Backbone interact. energy: -0.600 local terms energy: -247.130374 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -53.438 flat angles C4'-P-C4' energy: -58.256 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -58.152 Dist. restrs. and SS energy: -142.200 (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: 174 Temperature: 1.150000 Total energy: -910.556966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.556966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.556966 (E_RNA) where: Base-Base interactions energy: -527.788 where: short stacking energy: -219.543 Base-Backbone interact. energy: -1.703 local terms energy: -237.065385 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -55.349 flat angles P-C4'-P energy: -42.312 tors. eta vs tors. theta energy: -59.971 Dist. restrs. and SS energy: -144.000 (S_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: 174 Temperature: 1.200000 Total energy: -819.087801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.087801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.687801 (E_RNA) where: Base-Base interactions energy: -441.396 where: short stacking energy: -198.009 Base-Backbone interact. energy: -0.231 local terms energy: -237.060493 where: bonds (distance) C4'-P energy: -48.858 bonds (distance) P-C4' energy: -56.910 flat angles C4'-P-C4' energy: -52.332 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -53.369 Dist. restrs. and SS energy: -140.400 (S_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: 174 Temperature: 1.250000 Total energy: -784.442498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.442498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.642498 (E_RNA) where: Base-Base interactions energy: -432.636 where: short stacking energy: -192.723 Base-Backbone interact. energy: -1.853 local terms energy: -213.153271 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -53.333 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -801.485012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.485012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.085012 (E_RNA) where: Base-Base interactions energy: -431.197 where: short stacking energy: -174.430 Base-Backbone interact. energy: -1.341 local terms energy: -228.546401 where: bonds (distance) C4'-P energy: -53.034 bonds (distance) P-C4' energy: -50.426 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -35.855 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -739.072810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.072810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.872810 (E_RNA) where: Base-Base interactions energy: -385.633 where: short stacking energy: -167.625 Base-Backbone interact. energy: -1.133 local terms energy: -219.106195 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -58.551 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1072.442430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.442430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.442430 (E_RNA) where: Base-Base interactions energy: -613.950 where: short stacking energy: -277.018 Base-Backbone interact. energy: -2.389 local terms energy: -312.103410 where: bonds (distance) C4'-P energy: -50.296 bonds (distance) P-C4' energy: -61.602 flat angles C4'-P-C4' energy: -72.405 flat angles P-C4'-P energy: -40.874 tors. eta vs tors. theta energy: -86.926 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1048.856835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.856835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.856835 (E_RNA) where: Base-Base interactions energy: -601.048 where: short stacking energy: -261.417 Base-Backbone interact. energy: -0.605 local terms energy: -303.203911 where: bonds (distance) C4'-P energy: -59.334 bonds (distance) P-C4' energy: -55.110 flat angles C4'-P-C4' energy: -64.474 flat angles P-C4'-P energy: -40.814 tors. eta vs tors. theta energy: -83.472 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -995.737779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.737779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.737779 (E_RNA) where: Base-Base interactions energy: -581.846 where: short stacking energy: -244.105 Base-Backbone interact. energy: 0.232 local terms energy: -270.123424 where: bonds (distance) C4'-P energy: -50.652 bonds (distance) P-C4' energy: -55.587 flat angles C4'-P-C4' energy: -59.019 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -70.292 Dist. restrs. and SS energy: -144.000 (S_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: 175 Temperature: 1.050000 Total energy: -953.072060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.072060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.872060 (E_RNA) where: Base-Base interactions energy: -539.193 where: short stacking energy: -260.954 Base-Backbone interact. energy: -0.361 local terms energy: -271.317856 where: bonds (distance) C4'-P energy: -50.177 bonds (distance) P-C4' energy: -51.194 flat angles C4'-P-C4' energy: -54.660 flat angles P-C4'-P energy: -39.666 tors. eta vs tors. theta energy: -75.620 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -929.894890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.894890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.694890 (E_RNA) where: Base-Base interactions energy: -521.086 where: short stacking energy: -236.824 Base-Backbone interact. energy: -0.538 local terms energy: -266.070896 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -56.631 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -75.167 Dist. restrs. and SS energy: -142.200 (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: 175 Temperature: 1.150000 Total energy: -858.133887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.133887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.933887 (E_RNA) where: Base-Base interactions energy: -473.233 where: short stacking energy: -193.005 Base-Backbone interact. energy: -0.408 local terms energy: -242.292330 where: bonds (distance) C4'-P energy: -55.304 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -61.022 flat angles P-C4'-P energy: -36.757 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -804.218396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.218396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.018396 (E_RNA) where: Base-Base interactions energy: -452.536 where: short stacking energy: -196.322 Base-Backbone interact. energy: -1.292 local terms energy: -208.190063 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -53.964 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: -142.200 (S_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: 175 Temperature: 1.250000 Total energy: -796.596250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.596250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.996250 (E_RNA) where: Base-Base interactions energy: -432.882 where: short stacking energy: -186.743 Base-Backbone interact. energy: -0.280 local terms energy: -224.834464 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -51.995 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -779.786883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.786883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.786883 (E_RNA) where: Base-Base interactions energy: -414.168 where: short stacking energy: -189.528 Base-Backbone interact. energy: 0.221 local terms energy: -221.840095 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -52.680 flat angles C4'-P-C4' energy: -38.866 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -56.551 Dist. restrs. and SS energy: -144.000 (S_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: 175 Temperature: 1.350000 Total energy: -767.246283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.246283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.846283 (E_RNA) where: Base-Base interactions energy: -423.539 where: short stacking energy: -181.466 Base-Backbone interact. energy: 0.441 local terms energy: -203.747985 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -52.261 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1077.621157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.621157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.421157 (E_RNA) where: Base-Base interactions energy: -630.941 where: short stacking energy: -285.764 Base-Backbone interact. energy: -2.199 local terms energy: -302.280813 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -52.350 flat angles C4'-P-C4' energy: -62.922 flat angles P-C4'-P energy: -47.977 tors. eta vs tors. theta energy: -97.514 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1048.518230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.518230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.318230 (E_RNA) where: Base-Base interactions energy: -600.402 where: short stacking energy: -286.872 Base-Backbone interact. energy: -0.321 local terms energy: -305.594925 where: bonds (distance) C4'-P energy: -61.757 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -63.226 flat angles P-C4'-P energy: -43.466 tors. eta vs tors. theta energy: -92.046 Dist. restrs. and SS energy: -142.200 (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: 176 Temperature: 1.000000 Total energy: -984.596863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.596863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.596863 (E_RNA) where: Base-Base interactions energy: -546.707 where: short stacking energy: -245.438 Base-Backbone interact. energy: -1.144 local terms energy: -292.746519 where: bonds (distance) C4'-P energy: -58.917 bonds (distance) P-C4' energy: -50.108 flat angles C4'-P-C4' energy: -64.644 flat angles P-C4'-P energy: -42.634 tors. eta vs tors. theta energy: -76.443 Dist. restrs. and SS energy: -144.000 (S_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: 176 Temperature: 1.050000 Total energy: -990.685301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.685301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.685301 (E_RNA) where: Base-Base interactions energy: -576.119 where: short stacking energy: -244.546 Base-Backbone interact. energy: 2.978 local terms energy: -273.544378 where: bonds (distance) C4'-P energy: -51.052 bonds (distance) P-C4' energy: -53.309 flat angles C4'-P-C4' energy: -66.231 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -68.002 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -903.322784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.322784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.122784 (E_RNA) where: Base-Base interactions energy: -501.717 where: short stacking energy: -222.347 Base-Backbone interact. energy: -0.500 local terms energy: -258.905194 where: bonds (distance) C4'-P energy: -52.002 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -58.081 flat angles P-C4'-P energy: -44.992 tors. eta vs tors. theta energy: -65.059 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -873.200073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.200073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.200073 (E_RNA) where: Base-Base interactions energy: -496.930 where: short stacking energy: -226.054 Base-Backbone interact. energy: -0.804 local terms energy: -231.465901 where: bonds (distance) C4'-P energy: -52.623 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -53.907 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -54.476 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -799.059724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.059724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.059724 (E_RNA) where: Base-Base interactions energy: -409.061 where: short stacking energy: -167.687 Base-Backbone interact. energy: -0.513 local terms energy: -245.485563 where: bonds (distance) C4'-P energy: -51.054 bonds (distance) P-C4' energy: -54.279 flat angles C4'-P-C4' energy: -54.681 flat angles P-C4'-P energy: -44.707 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: -144.000 (S_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: 176 Temperature: 1.250000 Total energy: -808.364349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.364349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.964349 (E_RNA) where: Base-Base interactions energy: -449.163 where: short stacking energy: -202.352 Base-Backbone interact. energy: -2.900 local terms energy: -224.900607 where: bonds (distance) C4'-P energy: -50.648 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -773.271694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.271694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.071694 (E_RNA) where: Base-Base interactions energy: -417.531 where: short stacking energy: -162.814 Base-Backbone interact. energy: -0.847 local terms energy: -212.693286 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -45.184 flat angles C4'-P-C4' energy: -55.295 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -43.941 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -782.106380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.106380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.906380 (E_RNA) where: Base-Base interactions energy: -433.718 where: short stacking energy: -194.226 Base-Backbone interact. energy: 0.309 local terms energy: -206.496988 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -55.917 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -43.076 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1081.341387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.341387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.141387 (E_RNA) where: Base-Base interactions energy: -637.708 where: short stacking energy: -277.674 Base-Backbone interact. energy: 5.473 local terms energy: -306.906766 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -69.560 flat angles C4'-P-C4' energy: -68.436 flat angles P-C4'-P energy: -43.834 tors. eta vs tors. theta energy: -78.750 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1044.085671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.085671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.885671 (E_RNA) where: Base-Base interactions energy: -591.018 where: short stacking energy: -275.639 Base-Backbone interact. energy: -0.575 local terms energy: -310.292393 where: bonds (distance) C4'-P energy: -52.665 bonds (distance) P-C4' energy: -58.587 flat angles C4'-P-C4' energy: -66.471 flat angles P-C4'-P energy: -44.099 tors. eta vs tors. theta energy: -88.471 Dist. restrs. and SS energy: -142.200 (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: 177 Temperature: 1.000000 Total energy: -994.196059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.196059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.996059 (E_RNA) where: Base-Base interactions energy: -556.618 where: short stacking energy: -258.283 Base-Backbone interact. energy: -1.534 local terms energy: -293.844615 where: bonds (distance) C4'-P energy: -52.998 bonds (distance) P-C4' energy: -64.940 flat angles C4'-P-C4' energy: -59.545 flat angles P-C4'-P energy: -37.294 tors. eta vs tors. theta energy: -79.067 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -970.517961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.517961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.117961 (E_RNA) where: Base-Base interactions energy: -573.488 where: short stacking energy: -252.826 Base-Backbone interact. energy: 1.271 local terms energy: -257.900331 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -55.602 flat angles C4'-P-C4' energy: -56.743 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -65.889 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -910.026465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.026465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.026465 (E_RNA) where: Base-Base interactions energy: -509.593 where: short stacking energy: -219.477 Base-Backbone interact. energy: 2.280 local terms energy: -258.713159 where: bonds (distance) C4'-P energy: -52.746 bonds (distance) P-C4' energy: -56.108 flat angles C4'-P-C4' energy: -58.725 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -55.061 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -903.740813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.740813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.540813 (E_RNA) where: Base-Base interactions energy: -507.275 where: short stacking energy: -240.141 Base-Backbone interact. energy: -0.877 local terms energy: -253.389510 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -54.443 flat angles P-C4'-P energy: -37.910 tors. eta vs tors. theta energy: -68.391 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -822.558143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.558143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.358143 (E_RNA) where: Base-Base interactions energy: -436.652 where: short stacking energy: -201.895 Base-Backbone interact. energy: -0.321 local terms energy: -243.384934 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -62.946 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -63.544 Dist. restrs. and SS energy: -142.200 (S_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: 177 Temperature: 1.250000 Total energy: -781.091608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.091608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.691608 (E_RNA) where: Base-Base interactions energy: -421.616 where: short stacking energy: -173.933 Base-Backbone interact. energy: -0.464 local terms energy: -218.611819 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -54.862 flat angles C4'-P-C4' energy: -54.079 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -798.067134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.067134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.467134 (E_RNA) where: Base-Base interactions energy: -438.764 where: short stacking energy: -192.359 Base-Backbone interact. energy: -0.168 local terms energy: -220.535066 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -53.206 flat angles C4'-P-C4' energy: -54.741 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -745.638412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.638412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.438412 (E_RNA) where: Base-Base interactions energy: -399.583 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.917 local terms energy: -202.937926 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -46.178 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1072.596301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.596301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.596301 (E_RNA) where: Base-Base interactions energy: -621.453 where: short stacking energy: -285.658 Base-Backbone interact. energy: -0.906 local terms energy: -306.237051 where: bonds (distance) C4'-P energy: -53.084 bonds (distance) P-C4' energy: -57.762 flat angles C4'-P-C4' energy: -65.100 flat angles P-C4'-P energy: -41.087 tors. eta vs tors. theta energy: -89.204 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1030.473586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.473586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.473586 (E_RNA) where: Base-Base interactions energy: -604.543 where: short stacking energy: -271.166 Base-Backbone interact. energy: -0.510 local terms energy: -281.420454 where: bonds (distance) C4'-P energy: -52.417 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -60.445 flat angles P-C4'-P energy: -41.527 tors. eta vs tors. theta energy: -76.034 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -999.224799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.224799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.024799 (E_RNA) where: Base-Base interactions energy: -586.570 where: short stacking energy: -230.691 Base-Backbone interact. energy: 2.656 local terms energy: -273.110206 where: bonds (distance) C4'-P energy: -58.883 bonds (distance) P-C4' energy: -51.831 flat angles C4'-P-C4' energy: -54.048 flat angles P-C4'-P energy: -44.653 tors. eta vs tors. theta energy: -63.696 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -978.660662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.660662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.460662 (E_RNA) where: Base-Base interactions energy: -540.632 where: short stacking energy: -241.429 Base-Backbone interact. energy: 1.338 local terms energy: -297.166994 where: bonds (distance) C4'-P energy: -52.088 bonds (distance) P-C4' energy: -58.460 flat angles C4'-P-C4' energy: -60.743 flat angles P-C4'-P energy: -50.598 tors. eta vs tors. theta energy: -75.278 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -926.618430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.618430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.618430 (E_RNA) where: Base-Base interactions energy: -516.627 where: short stacking energy: -225.185 Base-Backbone interact. energy: -0.604 local terms energy: -265.387346 where: bonds (distance) C4'-P energy: -55.638 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -53.297 flat angles P-C4'-P energy: -42.167 tors. eta vs tors. theta energy: -63.509 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -864.772609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.772609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.372609 (E_RNA) where: Base-Base interactions energy: -473.169 where: short stacking energy: -212.814 Base-Backbone interact. energy: -1.106 local terms energy: -259.096992 where: bonds (distance) C4'-P energy: -57.001 bonds (distance) P-C4' energy: -56.077 flat angles C4'-P-C4' energy: -58.501 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -59.043 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -803.770467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.770467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.170467 (E_RNA) where: Base-Base interactions energy: -439.459 where: short stacking energy: -184.050 Base-Backbone interact. energy: -1.375 local terms energy: -224.336394 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -40.308 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: -138.600 (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: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -796.011535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.011535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.811535 (E_RNA) where: Base-Base interactions energy: -427.204 where: short stacking energy: -182.701 Base-Backbone interact. energy: -0.669 local terms energy: -225.939251 where: bonds (distance) C4'-P energy: -52.691 bonds (distance) P-C4' energy: -48.954 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -38.048 tors. eta vs tors. theta energy: -43.308 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -795.760277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.760277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.160277 (E_RNA) where: Base-Base interactions energy: -420.721 where: short stacking energy: -189.367 Base-Backbone interact. energy: 0.032 local terms energy: -236.471262 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -53.930 flat angles C4'-P-C4' energy: -57.869 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -53.082 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -747.300297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.300297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.100297 (E_RNA) where: Base-Base interactions energy: -394.852 where: short stacking energy: -166.725 Base-Backbone interact. energy: 1.389 local terms energy: -211.637145 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -53.623 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1076.308657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.308657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.108657 (E_RNA) where: Base-Base interactions energy: -621.365 where: short stacking energy: -289.284 Base-Backbone interact. energy: -1.032 local terms energy: -311.711637 where: bonds (distance) C4'-P energy: -59.764 bonds (distance) P-C4' energy: -58.878 flat angles C4'-P-C4' energy: -61.303 flat angles P-C4'-P energy: -49.279 tors. eta vs tors. theta energy: -82.487 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1031.213634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.213634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.013634 (E_RNA) where: Base-Base interactions energy: -593.390 where: short stacking energy: -251.434 Base-Backbone interact. energy: 1.826 local terms energy: -297.450055 where: bonds (distance) C4'-P energy: -59.429 bonds (distance) P-C4' energy: -54.867 flat angles C4'-P-C4' energy: -69.854 flat angles P-C4'-P energy: -39.851 tors. eta vs tors. theta energy: -73.448 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1018.470639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.470639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.470639 (E_RNA) where: Base-Base interactions energy: -587.533 where: short stacking energy: -270.188 Base-Backbone interact. energy: 0.230 local terms energy: -287.167118 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -65.127 flat angles C4'-P-C4' energy: -59.394 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -83.076 Dist. restrs. and SS energy: -144.000 (S_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: 179 Temperature: 1.050000 Total energy: -991.419920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.419920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.419920 (E_RNA) where: Base-Base interactions energy: -575.068 where: short stacking energy: -244.345 Base-Backbone interact. energy: 0.941 local terms energy: -273.293107 where: bonds (distance) C4'-P energy: -55.757 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -60.693 flat angles P-C4'-P energy: -42.448 tors. eta vs tors. theta energy: -67.285 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -921.257539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.257539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.257539 (E_RNA) where: Base-Base interactions energy: -512.228 where: short stacking energy: -236.033 Base-Backbone interact. energy: 0.927 local terms energy: -265.957338 where: bonds (distance) C4'-P energy: -51.807 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -55.345 flat angles P-C4'-P energy: -44.024 tors. eta vs tors. theta energy: -63.360 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -844.729970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.729970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.329970 (E_RNA) where: Base-Base interactions energy: -456.596 where: short stacking energy: -200.905 Base-Backbone interact. energy: -1.938 local terms energy: -245.795966 where: bonds (distance) C4'-P energy: -53.647 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -55.633 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -53.150 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -882.205679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.205679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.005679 (E_RNA) where: Base-Base interactions energy: -496.828 where: short stacking energy: -221.532 Base-Backbone interact. energy: 0.928 local terms energy: -244.105637 where: bonds (distance) C4'-P energy: -51.750 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -51.663 flat angles P-C4'-P energy: -37.098 tors. eta vs tors. theta energy: -60.150 Dist. restrs. and SS energy: -142.200 (S_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: 179 Temperature: 1.250000 Total energy: -799.888695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.888695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.088695 (E_RNA) where: Base-Base interactions energy: -440.842 where: short stacking energy: -208.369 Base-Backbone interact. energy: 1.250 local terms energy: -223.495817 where: bonds (distance) C4'-P energy: -53.405 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -52.269 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -774.817908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.817908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.417908 (E_RNA) where: Base-Base interactions energy: -425.098 where: short stacking energy: -183.355 Base-Backbone interact. energy: -0.134 local terms energy: -209.185498 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -46.942 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -42.179 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -763.128955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.128955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.328955 (E_RNA) where: Base-Base interactions energy: -408.333 where: short stacking energy: -164.605 Base-Backbone interact. energy: -0.781 local terms energy: -217.214556 where: bonds (distance) C4'-P energy: -49.814 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -38.379 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1070.937066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.937066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.937066 (E_RNA) where: Base-Base interactions energy: -613.539 where: short stacking energy: -276.461 Base-Backbone interact. energy: -0.787 local terms energy: -312.610410 where: bonds (distance) C4'-P energy: -57.140 bonds (distance) P-C4' energy: -58.315 flat angles C4'-P-C4' energy: -67.121 flat angles P-C4'-P energy: -43.562 tors. eta vs tors. theta energy: -86.471 Dist. restrs. and SS energy: -144.000 (S_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: 180 Temperature: 0.950000 Total energy: -1018.950193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.950193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.750193 (E_RNA) where: Base-Base interactions energy: -593.725 where: short stacking energy: -247.759 Base-Backbone interact. energy: -1.513 local terms energy: -281.512400 where: bonds (distance) C4'-P energy: -56.561 bonds (distance) P-C4' energy: -53.250 flat angles C4'-P-C4' energy: -62.040 flat angles P-C4'-P energy: -43.724 tors. eta vs tors. theta energy: -65.937 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1026.010588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.010588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.610588 (E_RNA) where: Base-Base interactions energy: -591.258 where: short stacking energy: -266.982 Base-Backbone interact. energy: -0.108 local terms energy: -294.244478 where: bonds (distance) C4'-P energy: -60.344 bonds (distance) P-C4' energy: -55.955 flat angles C4'-P-C4' energy: -64.944 flat angles P-C4'-P energy: -41.283 tors. eta vs tors. theta energy: -71.719 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -991.363987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.363987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.963987 (E_RNA) where: Base-Base interactions energy: -570.168 where: short stacking energy: -252.555 Base-Backbone interact. energy: -0.887 local terms energy: -279.908910 where: bonds (distance) C4'-P energy: -57.715 bonds (distance) P-C4' energy: -49.180 flat angles C4'-P-C4' energy: -58.180 flat angles P-C4'-P energy: -39.948 tors. eta vs tors. theta energy: -74.886 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -916.658306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.658306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.258306 (E_RNA) where: Base-Base interactions energy: -506.575 where: short stacking energy: -212.202 Base-Backbone interact. energy: -0.940 local terms energy: -268.743363 where: bonds (distance) C4'-P energy: -55.315 bonds (distance) P-C4' energy: -58.200 flat angles C4'-P-C4' energy: -57.976 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -64.768 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -840.667891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.667891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.467891 (E_RNA) where: Base-Base interactions energy: -454.213 where: short stacking energy: -194.201 Base-Backbone interact. energy: -1.025 local terms energy: -243.230660 where: bonds (distance) C4'-P energy: -51.377 bonds (distance) P-C4' energy: -48.880 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -40.196 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -830.130020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.130020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.730020 (E_RNA) where: Base-Base interactions energy: -467.563 where: short stacking energy: -198.885 Base-Backbone interact. energy: 4.780 local terms energy: -226.947038 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -63.082 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -52.560 Dist. restrs. and SS energy: -140.400 (S_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: 180 Temperature: 1.250000 Total energy: -789.716290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.716290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.316290 (E_RNA) where: Base-Base interactions energy: -424.610 where: short stacking energy: -183.270 Base-Backbone interact. energy: -1.569 local terms energy: -223.137829 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -43.380 tors. eta vs tors. theta energy: -44.049 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -796.461174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.461174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.061174 (E_RNA) where: Base-Base interactions energy: -439.250 where: short stacking energy: -176.910 Base-Backbone interact. energy: -0.486 local terms energy: -216.324433 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -54.318 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -757.080120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.080120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.080120 (E_RNA) where: Base-Base interactions energy: -403.494 where: short stacking energy: -176.258 Base-Backbone interact. energy: 2.557 local terms energy: -221.142846 where: bonds (distance) C4'-P energy: -53.592 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -40.115 Dist. restrs. and SS energy: -135.000 (S_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: -1070.412687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.412687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.212687 (E_RNA) where: Base-Base interactions energy: -607.702 where: short stacking energy: -282.250 Base-Backbone interact. energy: -0.474 local terms energy: -320.036325 where: bonds (distance) C4'-P energy: -59.585 bonds (distance) P-C4' energy: -57.938 flat angles C4'-P-C4' energy: -64.795 flat angles P-C4'-P energy: -48.284 tors. eta vs tors. theta energy: -89.434 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1027.157543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.157543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.957543 (E_RNA) where: Base-Base interactions energy: -600.044 where: short stacking energy: -267.262 Base-Backbone interact. energy: -0.471 local terms energy: -284.442297 where: bonds (distance) C4'-P energy: -51.479 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -66.356 flat angles P-C4'-P energy: -45.056 tors. eta vs tors. theta energy: -75.618 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1023.912404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.912404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.512404 (E_RNA) where: Base-Base interactions energy: -595.598 where: short stacking energy: -270.104 Base-Backbone interact. energy: -0.955 local terms energy: -286.958852 where: bonds (distance) C4'-P energy: -56.818 bonds (distance) P-C4' energy: -61.132 flat angles C4'-P-C4' energy: -54.294 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -78.319 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -984.680684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.680684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.080684 (E_RNA) where: Base-Base interactions energy: -567.299 where: short stacking energy: -244.416 Base-Backbone interact. energy: -0.981 local terms energy: -277.801088 where: bonds (distance) C4'-P energy: -52.524 bonds (distance) P-C4' energy: -48.848 flat angles C4'-P-C4' energy: -60.392 flat angles P-C4'-P energy: -42.380 tors. eta vs tors. theta energy: -73.658 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -941.699207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.699207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.299207 (E_RNA) where: Base-Base interactions energy: -536.919 where: short stacking energy: -249.956 Base-Backbone interact. energy: -0.797 local terms energy: -263.583266 where: bonds (distance) C4'-P energy: -53.959 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -60.419 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -66.981 Dist. restrs. and SS energy: -140.400 (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: 181 Temperature: 1.150000 Total energy: -840.086564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.086564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.086564 (E_RNA) where: Base-Base interactions energy: -450.282 where: short stacking energy: -203.811 Base-Backbone interact. energy: -0.423 local terms energy: -245.381811 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -53.599 flat angles C4'-P-C4' energy: -59.859 flat angles P-C4'-P energy: -41.308 tors. eta vs tors. theta energy: -52.458 Dist. restrs. and SS energy: -144.000 (S_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: 181 Temperature: 1.200000 Total energy: -817.348317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.348317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.148317 (E_RNA) where: Base-Base interactions energy: -444.662 where: short stacking energy: -182.140 Base-Backbone interact. energy: 0.615 local terms energy: -231.101456 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -59.071 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: -142.200 (S_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: 181 Temperature: 1.250000 Total energy: -783.891719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.891719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.491719 (E_RNA) where: Base-Base interactions energy: -418.370 where: short stacking energy: -171.899 Base-Backbone interact. energy: -0.561 local terms energy: -224.560905 where: bonds (distance) C4'-P energy: -45.655 bonds (distance) P-C4' energy: -54.986 flat angles C4'-P-C4' energy: -57.861 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -33.637 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -748.347677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.347677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.147677 (E_RNA) where: Base-Base interactions energy: -405.055 where: short stacking energy: -170.570 Base-Backbone interact. energy: -0.488 local terms energy: -200.604877 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -45.849 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -740.703570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.703570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.903570 (E_RNA) where: Base-Base interactions energy: -418.077 where: short stacking energy: -164.750 Base-Backbone interact. energy: 0.589 local terms energy: -186.415251 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -28.352 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1090.330969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.330969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.130969 (E_RNA) where: Base-Base interactions energy: -634.061 where: short stacking energy: -287.616 Base-Backbone interact. energy: -1.273 local terms energy: -312.796944 where: bonds (distance) C4'-P energy: -55.598 bonds (distance) P-C4' energy: -61.662 flat angles C4'-P-C4' energy: -69.235 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -87.256 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1029.652699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.652699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.652699 (E_RNA) where: Base-Base interactions energy: -600.659 where: short stacking energy: -265.170 Base-Backbone interact. energy: -0.533 local terms energy: -284.461103 where: bonds (distance) C4'-P energy: -57.388 bonds (distance) P-C4' energy: -51.698 flat angles C4'-P-C4' energy: -60.844 flat angles P-C4'-P energy: -39.016 tors. eta vs tors. theta energy: -75.515 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1023.510257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.510257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.310257 (E_RNA) where: Base-Base interactions energy: -603.975 where: short stacking energy: -267.558 Base-Backbone interact. energy: -0.801 local terms energy: -276.533951 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -59.833 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -38.702 tors. eta vs tors. theta energy: -78.562 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -980.107628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.107628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.907628 (E_RNA) where: Base-Base interactions energy: -559.282 where: short stacking energy: -230.918 Base-Backbone interact. energy: -2.086 local terms energy: -276.539203 where: bonds (distance) C4'-P energy: -52.518 bonds (distance) P-C4' energy: -52.044 flat angles C4'-P-C4' energy: -60.496 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -76.230 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -856.944448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.944448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.744448 (E_RNA) where: Base-Base interactions energy: -463.666 where: short stacking energy: -195.070 Base-Backbone interact. energy: 1.412 local terms energy: -252.490264 where: bonds (distance) C4'-P energy: -53.344 bonds (distance) P-C4' energy: -63.166 flat angles C4'-P-C4' energy: -60.698 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: -142.200 (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: 182 Temperature: 1.150000 Total energy: -911.994901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.994901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.794901 (E_RNA) where: Base-Base interactions energy: -520.875 where: short stacking energy: -250.203 Base-Backbone interact. energy: -0.558 local terms energy: -248.362078 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -53.873 flat angles C4'-P-C4' energy: -56.080 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -63.735 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -834.205727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.205727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.205727 (E_RNA) where: Base-Base interactions energy: -442.023 where: short stacking energy: -203.919 Base-Backbone interact. energy: -1.598 local terms energy: -246.585066 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -59.577 flat angles C4'-P-C4' energy: -56.377 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -52.987 Dist. restrs. and SS energy: -144.000 (S_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: 182 Temperature: 1.250000 Total energy: -796.301690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.301690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.301690 (E_RNA) where: Base-Base interactions energy: -430.085 where: short stacking energy: -181.058 Base-Backbone interact. energy: 1.286 local terms energy: -223.502299 where: bonds (distance) C4'-P energy: -49.137 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -54.726 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: -144.000 (S_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: 182 Temperature: 1.300000 Total energy: -787.762989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.762989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.562989 (E_RNA) where: Base-Base interactions energy: -424.843 where: short stacking energy: -175.361 Base-Backbone interact. energy: -0.432 local terms energy: -220.287885 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -35.822 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -700.837695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.837695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.037695 (E_RNA) where: Base-Base interactions energy: -361.651 where: short stacking energy: -155.996 Base-Backbone interact. energy: 1.021 local terms energy: -212.407865 where: bonds (distance) C4'-P energy: -52.886 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -36.179 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1067.558725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.558725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.358725 (E_RNA) where: Base-Base interactions energy: -617.036 where: short stacking energy: -279.934 Base-Backbone interact. energy: -1.321 local terms energy: -307.001127 where: bonds (distance) C4'-P energy: -58.838 bonds (distance) P-C4' energy: -58.251 flat angles C4'-P-C4' energy: -64.225 flat angles P-C4'-P energy: -44.121 tors. eta vs tors. theta energy: -81.566 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1049.352691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.352691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.352691 (E_RNA) where: Base-Base interactions energy: -621.005 where: short stacking energy: -280.279 Base-Backbone interact. energy: 0.473 local terms energy: -284.819906 where: bonds (distance) C4'-P energy: -53.569 bonds (distance) P-C4' energy: -59.454 flat angles C4'-P-C4' energy: -59.067 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -77.791 Dist. restrs. and SS energy: -144.000 (S_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: 183 Temperature: 1.000000 Total energy: -998.767176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.767176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.567176 (E_RNA) where: Base-Base interactions energy: -574.408 where: short stacking energy: -252.097 Base-Backbone interact. energy: -0.586 local terms energy: -281.572781 where: bonds (distance) C4'-P energy: -56.614 bonds (distance) P-C4' energy: -50.211 flat angles C4'-P-C4' energy: -57.223 flat angles P-C4'-P energy: -45.555 tors. eta vs tors. theta energy: -71.969 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -982.209120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.209120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.209120 (E_RNA) where: Base-Base interactions energy: -564.540 where: short stacking energy: -246.040 Base-Backbone interact. energy: 0.362 local terms energy: -274.031875 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -55.335 flat angles C4'-P-C4' energy: -57.719 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -79.172 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -893.715683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.715683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.715683 (E_RNA) where: Base-Base interactions energy: -487.078 where: short stacking energy: -221.490 Base-Backbone interact. energy: -0.432 local terms energy: -262.205467 where: bonds (distance) C4'-P energy: -48.603 bonds (distance) P-C4' energy: -51.477 flat angles C4'-P-C4' energy: -58.544 flat angles P-C4'-P energy: -38.675 tors. eta vs tors. theta energy: -64.907 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -869.070146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.070146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.270146 (E_RNA) where: Base-Base interactions energy: -483.146 where: short stacking energy: -223.651 Base-Backbone interact. energy: -0.514 local terms energy: -248.609954 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -55.977 flat angles P-C4'-P energy: -39.710 tors. eta vs tors. theta energy: -61.840 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -855.319494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.319494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.119494 (E_RNA) where: Base-Base interactions energy: -460.458 where: short stacking energy: -207.321 Base-Backbone interact. energy: -1.192 local terms energy: -251.469248 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -59.124 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -61.660 Dist. restrs. and SS energy: -142.200 (S_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: 183 Temperature: 1.250000 Total energy: -800.249142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.249142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.049142 (E_RNA) where: Base-Base interactions energy: -428.301 where: short stacking energy: -197.932 Base-Backbone interact. energy: -0.366 local terms energy: -229.381895 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -52.536 flat angles C4'-P-C4' energy: -49.165 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -54.586 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -770.791426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.791426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.391426 (E_RNA) where: Base-Base interactions energy: -403.656 where: short stacking energy: -159.466 Base-Backbone interact. energy: -2.220 local terms energy: -224.515431 where: bonds (distance) C4'-P energy: -51.454 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: -140.400 (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: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -687.889820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.889820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.289820 (E_RNA) where: Base-Base interactions energy: -370.657 where: short stacking energy: -156.043 Base-Backbone interact. energy: -1.979 local terms energy: -194.654546 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -51.268 flat angles C4'-P-C4' energy: -50.930 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -24.128 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1088.643514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.643514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.443514 (E_RNA) where: Base-Base interactions energy: -629.741 where: short stacking energy: -292.484 Base-Backbone interact. energy: -0.432 local terms energy: -316.271438 where: bonds (distance) C4'-P energy: -57.140 bonds (distance) P-C4' energy: -56.833 flat angles C4'-P-C4' energy: -66.673 flat angles P-C4'-P energy: -45.611 tors. eta vs tors. theta energy: -90.013 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1070.261006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.261006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.261006 (E_RNA) where: Base-Base interactions energy: -620.222 where: short stacking energy: -276.171 Base-Backbone interact. energy: -0.537 local terms energy: -305.502016 where: bonds (distance) C4'-P energy: -56.985 bonds (distance) P-C4' energy: -55.197 flat angles C4'-P-C4' energy: -64.201 flat angles P-C4'-P energy: -44.259 tors. eta vs tors. theta energy: -84.859 Dist. restrs. and SS energy: -144.000 (S_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: 184 Temperature: 1.000000 Total energy: -1012.931938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.931938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.331938 (E_RNA) where: Base-Base interactions energy: -599.539 where: short stacking energy: -257.657 Base-Backbone interact. energy: -0.942 local terms energy: -273.850736 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -56.104 flat angles C4'-P-C4' energy: -62.875 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -73.535 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -978.398646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.398646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.198646 (E_RNA) where: Base-Base interactions energy: -556.457 where: short stacking energy: -250.598 Base-Backbone interact. energy: 1.447 local terms energy: -281.188835 where: bonds (distance) C4'-P energy: -50.268 bonds (distance) P-C4' energy: -55.454 flat angles C4'-P-C4' energy: -62.720 flat angles P-C4'-P energy: -39.009 tors. eta vs tors. theta energy: -73.738 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -882.189894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.189894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.589894 (E_RNA) where: Base-Base interactions energy: -492.358 where: short stacking energy: -219.852 Base-Backbone interact. energy: -1.562 local terms energy: -249.669845 where: bonds (distance) C4'-P energy: -46.850 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -62.428 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: -56.330 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -862.882535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.882535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.282535 (E_RNA) where: Base-Base interactions energy: -476.341 where: short stacking energy: -205.697 Base-Backbone interact. energy: -0.382 local terms energy: -247.560231 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -51.956 flat angles C4'-P-C4' energy: -49.920 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -57.355 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -853.541928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.541928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.141928 (E_RNA) where: Base-Base interactions energy: -474.801 where: short stacking energy: -211.557 Base-Backbone interact. energy: -0.716 local terms energy: -237.624654 where: bonds (distance) C4'-P energy: -54.024 bonds (distance) P-C4' energy: -52.202 flat angles C4'-P-C4' energy: -47.266 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -54.453 Dist. restrs. and SS energy: -140.400 (S_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: 184 Temperature: 1.250000 Total energy: -784.499870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.499870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.899870 (E_RNA) where: Base-Base interactions energy: -414.734 where: short stacking energy: -176.476 Base-Backbone interact. energy: -0.665 local terms energy: -230.500994 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -49.306 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -39.350 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -772.473016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.473016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.073016 (E_RNA) where: Base-Base interactions energy: -412.763 where: short stacking energy: -181.817 Base-Backbone interact. energy: 2.304 local terms energy: -221.614174 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -47.322 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: -140.400 (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: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -686.250683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.250683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.850683 (E_RNA) where: Base-Base interactions energy: -367.668 where: short stacking energy: -137.364 Base-Backbone interact. energy: -0.726 local terms energy: -177.456854 where: bonds (distance) C4'-P energy: -50.105 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -45.396 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -11.500 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1067.531971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.531971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.531971 (E_RNA) where: Base-Base interactions energy: -605.829 where: short stacking energy: -276.875 Base-Backbone interact. energy: -0.712 local terms energy: -316.990041 where: bonds (distance) C4'-P energy: -55.169 bonds (distance) P-C4' energy: -54.925 flat angles C4'-P-C4' energy: -66.011 flat angles P-C4'-P energy: -49.925 tors. eta vs tors. theta energy: -90.960 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1056.413571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.413571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.413571 (E_RNA) where: Base-Base interactions energy: -599.392 where: short stacking energy: -267.623 Base-Backbone interact. energy: -0.462 local terms energy: -312.559712 where: bonds (distance) C4'-P energy: -57.306 bonds (distance) P-C4' energy: -55.207 flat angles C4'-P-C4' energy: -59.731 flat angles P-C4'-P energy: -53.927 tors. eta vs tors. theta energy: -86.388 Dist. restrs. and SS energy: -144.000 (S_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: 185 Temperature: 1.000000 Total energy: -1027.425512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.425512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.025512 (E_RNA) where: Base-Base interactions energy: -602.214 where: short stacking energy: -272.833 Base-Backbone interact. energy: -2.007 local terms energy: -282.803970 where: bonds (distance) C4'-P energy: -52.925 bonds (distance) P-C4' energy: -55.109 flat angles C4'-P-C4' energy: -64.060 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -78.034 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -977.292530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.292530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.292530 (E_RNA) where: Base-Base interactions energy: -559.469 where: short stacking energy: -246.382 Base-Backbone interact. energy: 0.402 local terms energy: -274.225037 where: bonds (distance) C4'-P energy: -54.147 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -61.404 flat angles P-C4'-P energy: -43.333 tors. eta vs tors. theta energy: -73.843 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -899.369814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.369814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.769814 (E_RNA) where: Base-Base interactions energy: -506.636 where: short stacking energy: -235.528 Base-Backbone interact. energy: -1.062 local terms energy: -253.071197 where: bonds (distance) C4'-P energy: -55.043 bonds (distance) P-C4' energy: -54.868 flat angles C4'-P-C4' energy: -57.837 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -57.372 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -843.396728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.396728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.996728 (E_RNA) where: Base-Base interactions energy: -464.444 where: short stacking energy: -208.980 Base-Backbone interact. energy: -0.892 local terms energy: -237.660365 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -54.759 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -61.578 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -838.192750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.192750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.592750 (E_RNA) where: Base-Base interactions energy: -451.143 where: short stacking energy: -192.111 Base-Backbone interact. energy: 1.023 local terms energy: -249.472204 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -55.244 flat angles C4'-P-C4' energy: -57.710 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -59.865 Dist. restrs. and SS energy: -138.600 (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: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -792.771481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.771481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.371481 (E_RNA) where: Base-Base interactions energy: -430.633 where: short stacking energy: -193.864 Base-Backbone interact. energy: -2.138 local terms energy: -219.600153 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -778.046121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.046121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.046121 (E_RNA) where: Base-Base interactions energy: -418.578 where: short stacking energy: -171.018 Base-Backbone interact. energy: 0.632 local terms energy: -225.100507 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -53.043 flat angles C4'-P-C4' energy: -46.497 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: -135.000 (S_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: 185 Temperature: 1.350000 Total energy: -747.930725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.930725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.730725 (E_RNA) where: Base-Base interactions energy: -407.800 where: short stacking energy: -149.875 Base-Backbone interact. energy: -1.809 local terms energy: -196.121483 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -52.970 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -29.887 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1065.563821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.563821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.163821 (E_RNA) where: Base-Base interactions energy: -628.879 where: short stacking energy: -288.038 Base-Backbone interact. energy: -1.540 local terms energy: -294.744863 where: bonds (distance) C4'-P energy: -59.854 bonds (distance) P-C4' energy: -49.630 flat angles C4'-P-C4' energy: -61.312 flat angles P-C4'-P energy: -44.834 tors. eta vs tors. theta energy: -79.115 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1013.797766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.797766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.797766 (E_RNA) where: Base-Base interactions energy: -588.208 where: short stacking energy: -266.939 Base-Backbone interact. energy: -1.131 local terms energy: -280.458604 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -62.501 flat angles P-C4'-P energy: -46.514 tors. eta vs tors. theta energy: -82.685 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -994.124059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.124059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.524059 (E_RNA) where: Base-Base interactions energy: -569.294 where: short stacking energy: -260.530 Base-Backbone interact. energy: 0.092 local terms energy: -286.322311 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -54.976 flat angles C4'-P-C4' energy: -69.676 flat angles P-C4'-P energy: -36.904 tors. eta vs tors. theta energy: -79.152 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -969.687786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.687786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.687786 (E_RNA) where: Base-Base interactions energy: -561.182 where: short stacking energy: -244.951 Base-Backbone interact. energy: -0.317 local terms energy: -264.188785 where: bonds (distance) C4'-P energy: -55.158 bonds (distance) P-C4' energy: -50.595 flat angles C4'-P-C4' energy: -65.250 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -61.880 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -888.686569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.686569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.886569 (E_RNA) where: Base-Base interactions energy: -481.769 where: short stacking energy: -217.798 Base-Backbone interact. energy: -1.100 local terms energy: -269.017273 where: bonds (distance) C4'-P energy: -56.501 bonds (distance) P-C4' energy: -53.962 flat angles C4'-P-C4' energy: -53.274 flat angles P-C4'-P energy: -43.311 tors. eta vs tors. theta energy: -61.970 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -849.259195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.259195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.459195 (E_RNA) where: Base-Base interactions energy: -444.426 where: short stacking energy: -203.901 Base-Backbone interact. energy: 1.392 local terms energy: -269.424435 where: bonds (distance) C4'-P energy: -53.162 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -58.239 flat angles P-C4'-P energy: -38.429 tors. eta vs tors. theta energy: -70.517 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -822.371546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.371546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.171546 (E_RNA) where: Base-Base interactions energy: -442.870 where: short stacking energy: -189.967 Base-Backbone interact. energy: 3.015 local terms energy: -240.316465 where: bonds (distance) C4'-P energy: -51.272 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -39.248 tors. eta vs tors. theta energy: -53.773 Dist. restrs. and SS energy: -142.200 (S_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: 186 Temperature: 1.250000 Total energy: -810.551572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.551572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.351572 (E_RNA) where: Base-Base interactions energy: -428.066 where: short stacking energy: -186.779 Base-Backbone interact. energy: -0.456 local terms energy: -239.829636 where: bonds (distance) C4'-P energy: -48.850 bonds (distance) P-C4' energy: -54.359 flat angles C4'-P-C4' energy: -54.243 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -776.590702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.590702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.190702 (E_RNA) where: Base-Base interactions energy: -421.376 where: short stacking energy: -179.353 Base-Backbone interact. energy: -0.828 local terms energy: -213.986665 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -56.245 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: -140.400 (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: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -765.441592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.441592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.841592 (E_RNA) where: Base-Base interactions energy: -414.331 where: short stacking energy: -168.904 Base-Backbone interact. energy: -1.752 local terms energy: -210.759143 where: bonds (distance) C4'-P energy: -53.046 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1057.439783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.439783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.439783 (E_RNA) where: Base-Base interactions energy: -619.526 where: short stacking energy: -269.822 Base-Backbone interact. energy: -1.381 local terms energy: -292.532017 where: bonds (distance) C4'-P energy: -51.407 bonds (distance) P-C4' energy: -61.665 flat angles C4'-P-C4' energy: -66.062 flat angles P-C4'-P energy: -40.055 tors. eta vs tors. theta energy: -73.343 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1044.399144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.399144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.599144 (E_RNA) where: Base-Base interactions energy: -597.706 where: short stacking energy: -284.532 Base-Backbone interact. energy: -0.121 local terms energy: -309.771884 where: bonds (distance) C4'-P energy: -59.593 bonds (distance) P-C4' energy: -55.217 flat angles C4'-P-C4' energy: -69.139 flat angles P-C4'-P energy: -43.445 tors. eta vs tors. theta energy: -82.378 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1022.983335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.983335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.983335 (E_RNA) where: Base-Base interactions energy: -592.245 where: short stacking energy: -270.298 Base-Backbone interact. energy: -0.861 local terms energy: -285.877448 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -51.555 flat angles C4'-P-C4' energy: -61.684 flat angles P-C4'-P energy: -43.240 tors. eta vs tors. theta energy: -80.401 Dist. restrs. and SS energy: -144.000 (S_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: 187 Temperature: 1.050000 Total energy: -989.777881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.777881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.577881 (E_RNA) where: Base-Base interactions energy: -574.971 where: short stacking energy: -244.462 Base-Backbone interact. energy: -0.599 local terms energy: -272.008009 where: bonds (distance) C4'-P energy: -50.378 bonds (distance) P-C4' energy: -51.051 flat angles C4'-P-C4' energy: -54.667 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -76.523 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -880.506188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.506188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.306188 (E_RNA) where: Base-Base interactions energy: -476.247 where: short stacking energy: -213.307 Base-Backbone interact. energy: -1.981 local terms energy: -260.077831 where: bonds (distance) C4'-P energy: -54.397 bonds (distance) P-C4' energy: -58.252 flat angles C4'-P-C4' energy: -58.365 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -54.991 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -882.951572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.951572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.151572 (E_RNA) where: Base-Base interactions energy: -506.950 where: short stacking energy: -221.738 Base-Backbone interact. energy: 0.106 local terms energy: -239.307530 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -37.620 tors. eta vs tors. theta energy: -57.968 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -827.387404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.387404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.187404 (E_RNA) where: Base-Base interactions energy: -448.288 where: short stacking energy: -198.831 Base-Backbone interact. energy: 2.571 local terms energy: -239.470280 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -53.166 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -39.019 tors. eta vs tors. theta energy: -63.686 Dist. restrs. and SS energy: -142.200 (S_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: 187 Temperature: 1.250000 Total energy: -791.634463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.634463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.634463 (E_RNA) where: Base-Base interactions energy: -439.100 where: short stacking energy: -162.183 Base-Backbone interact. energy: -1.634 local terms energy: -215.900043 where: bonds (distance) C4'-P energy: -50.650 bonds (distance) P-C4' energy: -49.704 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: -135.000 (S_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: 187 Temperature: 1.300000 Total energy: -780.258104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.258104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.258104 (E_RNA) where: Base-Base interactions energy: -420.072 where: short stacking energy: -164.142 Base-Backbone interact. energy: 0.905 local terms energy: -217.091689 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -54.522 flat angles C4'-P-C4' energy: -52.411 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: -144.000 (S_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: 187 Temperature: 1.350000 Total energy: -790.870608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.870608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.670608 (E_RNA) where: Base-Base interactions energy: -441.462 where: short stacking energy: -194.648 Base-Backbone interact. energy: -0.317 local terms energy: -206.891790 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: -142.200 (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: 188 Temperature: 0.900000 Total energy: -1061.058405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.058405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.858405 (E_RNA) where: Base-Base interactions energy: -611.219 where: short stacking energy: -279.189 Base-Backbone interact. energy: 0.692 local terms energy: -308.331875 where: bonds (distance) C4'-P energy: -53.270 bonds (distance) P-C4' energy: -59.756 flat angles C4'-P-C4' energy: -61.838 flat angles P-C4'-P energy: -48.177 tors. eta vs tors. theta energy: -85.291 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1061.360309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.360309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.360309 (E_RNA) where: Base-Base interactions energy: -624.136 where: short stacking energy: -278.148 Base-Backbone interact. energy: -0.350 local terms energy: -292.874166 where: bonds (distance) C4'-P energy: -51.245 bonds (distance) P-C4' energy: -55.273 flat angles C4'-P-C4' energy: -66.317 flat angles P-C4'-P energy: -41.667 tors. eta vs tors. theta energy: -78.372 Dist. restrs. and SS energy: -144.000 (S_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: 188 Temperature: 1.000000 Total energy: -996.287901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.287901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.287901 (E_RNA) where: Base-Base interactions energy: -576.871 where: short stacking energy: -254.494 Base-Backbone interact. energy: -1.232 local terms energy: -274.185143 where: bonds (distance) C4'-P energy: -51.542 bonds (distance) P-C4' energy: -59.471 flat angles C4'-P-C4' energy: -58.774 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -73.959 Dist. restrs. and SS energy: -144.000 (S_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: 188 Temperature: 1.050000 Total energy: -1003.918578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.918578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.318578 (E_RNA) where: Base-Base interactions energy: -567.050 where: short stacking energy: -249.624 Base-Backbone interact. energy: -0.604 local terms energy: -297.664838 where: bonds (distance) C4'-P energy: -57.638 bonds (distance) P-C4' energy: -55.685 flat angles C4'-P-C4' energy: -60.222 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -84.189 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -909.306224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.306224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.306224 (E_RNA) where: Base-Base interactions energy: -507.765 where: short stacking energy: -224.900 Base-Backbone interact. energy: -0.432 local terms energy: -257.108699 where: bonds (distance) C4'-P energy: -53.511 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -58.321 flat angles P-C4'-P energy: -35.959 tors. eta vs tors. theta energy: -65.292 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -913.283311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.283311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.283311 (E_RNA) where: Base-Base interactions energy: -505.319 where: short stacking energy: -217.288 Base-Backbone interact. energy: -0.713 local terms energy: -263.251203 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -56.646 flat angles C4'-P-C4' energy: -61.201 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -66.660 Dist. restrs. and SS energy: -144.000 (S_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: 188 Temperature: 1.200000 Total energy: -814.522369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.522369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.322369 (E_RNA) where: Base-Base interactions energy: -435.916 where: short stacking energy: -179.839 Base-Backbone interact. energy: -0.086 local terms energy: -236.320492 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -56.788 flat angles C4'-P-C4' energy: -51.896 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -43.603 Dist. restrs. and SS energy: -142.200 (S_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: 188 Temperature: 1.250000 Total energy: -820.358583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.358583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.758583 (E_RNA) where: Base-Base interactions energy: -453.815 where: short stacking energy: -187.075 Base-Backbone interact. energy: 1.737 local terms energy: -229.680633 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -50.170 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -776.042152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.042152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.642152 (E_RNA) where: Base-Base interactions energy: -430.346 where: short stacking energy: -182.423 Base-Backbone interact. energy: -0.674 local terms energy: -204.622344 where: bonds (distance) C4'-P energy: -47.721 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -55.031 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -765.281798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.281798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.281798 (E_RNA) where: Base-Base interactions energy: -406.508 where: short stacking energy: -182.676 Base-Backbone interact. energy: -0.210 local terms energy: -214.564616 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -51.561 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -45.083 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1060.428677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.428677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.028677 (E_RNA) where: Base-Base interactions energy: -605.891 where: short stacking energy: -295.566 Base-Backbone interact. energy: -0.490 local terms energy: -313.647819 where: bonds (distance) C4'-P energy: -63.609 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -67.434 flat angles P-C4'-P energy: -41.471 tors. eta vs tors. theta energy: -91.734 Dist. restrs. and SS energy: -140.400 (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: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1016.389026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.389026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.389026 (E_RNA) where: Base-Base interactions energy: -601.885 where: short stacking energy: -269.289 Base-Backbone interact. energy: -0.861 local terms energy: -269.643049 where: bonds (distance) C4'-P energy: -53.053 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -55.614 flat angles P-C4'-P energy: -39.550 tors. eta vs tors. theta energy: -73.032 Dist. restrs. and SS energy: -144.000 (S_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: 189 Temperature: 1.000000 Total energy: -1036.972335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.972335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.772335 (E_RNA) where: Base-Base interactions energy: -621.379 where: short stacking energy: -269.024 Base-Backbone interact. energy: -1.267 local terms energy: -272.127145 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -50.127 flat angles C4'-P-C4' energy: -60.311 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -77.450 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1021.017541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.017541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.617541 (E_RNA) where: Base-Base interactions energy: -598.612 where: short stacking energy: -267.779 Base-Backbone interact. energy: -0.940 local terms energy: -281.065695 where: bonds (distance) C4'-P energy: -49.692 bonds (distance) P-C4' energy: -57.404 flat angles C4'-P-C4' energy: -56.692 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -79.725 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -914.691643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.691643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.491643 (E_RNA) where: Base-Base interactions energy: -507.946 where: short stacking energy: -215.018 Base-Backbone interact. energy: -1.026 local terms energy: -263.519349 where: bonds (distance) C4'-P energy: -58.724 bonds (distance) P-C4' energy: -53.131 flat angles C4'-P-C4' energy: -60.650 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -57.095 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -916.525825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.525825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.325825 (E_RNA) where: Base-Base interactions energy: -515.102 where: short stacking energy: -247.723 Base-Backbone interact. energy: -0.601 local terms energy: -258.623137 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -48.858 flat angles C4'-P-C4' energy: -60.226 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -70.339 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -815.729484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.729484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.329484 (E_RNA) where: Base-Base interactions energy: -439.363 where: short stacking energy: -187.001 Base-Backbone interact. energy: -0.383 local terms energy: -235.583096 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -53.839 flat angles C4'-P-C4' energy: -51.687 flat angles P-C4'-P energy: -40.089 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: -140.400 (S_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: 189 Temperature: 1.250000 Total energy: -833.012697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.012697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.412697 (E_RNA) where: Base-Base interactions energy: -462.085 where: short stacking energy: -201.238 Base-Backbone interact. energy: -0.390 local terms energy: -231.937277 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -53.498 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -60.590 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -793.565481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.565481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.765481 (E_RNA) where: Base-Base interactions energy: -425.810 where: short stacking energy: -186.562 Base-Backbone interact. energy: 0.872 local terms energy: -231.826995 where: bonds (distance) C4'-P energy: -51.752 bonds (distance) P-C4' energy: -56.839 flat angles C4'-P-C4' energy: -52.021 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -759.123375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.123375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.723375 (E_RNA) where: Base-Base interactions energy: -424.236 where: short stacking energy: -186.816 Base-Backbone interact. energy: -0.966 local terms energy: -193.521823 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1035.781632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.781632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.781632 (E_RNA) where: Base-Base interactions energy: -597.484 where: short stacking energy: -267.678 Base-Backbone interact. energy: -0.876 local terms energy: -293.422512 where: bonds (distance) C4'-P energy: -55.900 bonds (distance) P-C4' energy: -55.318 flat angles C4'-P-C4' energy: -64.038 flat angles P-C4'-P energy: -42.161 tors. eta vs tors. theta energy: -76.005 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1047.490190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.490190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.490190 (E_RNA) where: Base-Base interactions energy: -597.916 where: short stacking energy: -275.549 Base-Backbone interact. energy: -1.718 local terms energy: -303.855933 where: bonds (distance) C4'-P energy: -65.253 bonds (distance) P-C4' energy: -65.909 flat angles C4'-P-C4' energy: -58.968 flat angles P-C4'-P energy: -37.325 tors. eta vs tors. theta energy: -76.401 Dist. restrs. and SS energy: -144.000 (S_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: 190 Temperature: 1.000000 Total energy: -1028.322634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.322634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.122634 (E_RNA) where: Base-Base interactions energy: -615.976 where: short stacking energy: -278.949 Base-Backbone interact. energy: 1.142 local terms energy: -271.288347 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -66.351 flat angles P-C4'-P energy: -42.090 tors. eta vs tors. theta energy: -80.697 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -983.495306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.495306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.095306 (E_RNA) where: Base-Base interactions energy: -551.736 where: short stacking energy: -243.065 Base-Backbone interact. energy: -0.823 local terms energy: -290.535846 where: bonds (distance) C4'-P energy: -60.457 bonds (distance) P-C4' energy: -58.399 flat angles C4'-P-C4' energy: -56.767 flat angles P-C4'-P energy: -37.091 tors. eta vs tors. theta energy: -77.822 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -961.036123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.036123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.036123 (E_RNA) where: Base-Base interactions energy: -535.906 where: short stacking energy: -235.535 Base-Backbone interact. energy: 0.222 local terms energy: -281.351769 where: bonds (distance) C4'-P energy: -49.369 bonds (distance) P-C4' energy: -55.453 flat angles C4'-P-C4' energy: -59.674 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -78.120 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -943.743362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.743362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.343362 (E_RNA) where: Base-Base interactions energy: -538.568 where: short stacking energy: -242.675 Base-Backbone interact. energy: 0.179 local terms energy: -264.954946 where: bonds (distance) C4'-P energy: -53.392 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -60.043 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -69.533 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -841.046752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.046752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.446752 (E_RNA) where: Base-Base interactions energy: -471.847 where: short stacking energy: -207.525 Base-Backbone interact. energy: -0.229 local terms energy: -230.370701 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -50.447 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -37.956 tors. eta vs tors. theta energy: -52.655 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -795.554847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.554847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.154847 (E_RNA) where: Base-Base interactions energy: -422.292 where: short stacking energy: -178.789 Base-Backbone interact. energy: 1.174 local terms energy: -234.036481 where: bonds (distance) C4'-P energy: -55.367 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -53.181 flat angles P-C4'-P energy: -37.773 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -804.963849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.963849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.763849 (E_RNA) where: Base-Base interactions energy: -425.159 where: short stacking energy: -192.718 Base-Backbone interact. energy: -0.379 local terms energy: -246.225079 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -54.700 flat angles C4'-P-C4' energy: -56.812 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -53.568 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -790.258227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.258227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.858227 (E_RNA) where: Base-Base interactions energy: -441.028 where: short stacking energy: -189.433 Base-Backbone interact. energy: -1.088 local terms energy: -207.742483 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -47.940 flat angles C4'-P-C4' energy: -59.210 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1045.600220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.600220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.400220 (E_RNA) where: Base-Base interactions energy: -615.945 where: short stacking energy: -270.148 Base-Backbone interact. energy: -1.249 local terms energy: -286.205661 where: bonds (distance) C4'-P energy: -53.673 bonds (distance) P-C4' energy: -60.878 flat angles C4'-P-C4' energy: -58.656 flat angles P-C4'-P energy: -36.262 tors. eta vs tors. theta energy: -76.736 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1053.647085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.647085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.647085 (E_RNA) where: Base-Base interactions energy: -609.033 where: short stacking energy: -277.383 Base-Backbone interact. energy: -1.382 local terms energy: -299.231278 where: bonds (distance) C4'-P energy: -60.032 bonds (distance) P-C4' energy: -54.708 flat angles C4'-P-C4' energy: -59.747 flat angles P-C4'-P energy: -42.246 tors. eta vs tors. theta energy: -82.499 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1031.612355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.612355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.212355 (E_RNA) where: Base-Base interactions energy: -589.529 where: short stacking energy: -270.557 Base-Backbone interact. energy: -0.145 local terms energy: -301.538061 where: bonds (distance) C4'-P energy: -58.197 bonds (distance) P-C4' energy: -52.050 flat angles C4'-P-C4' energy: -68.611 flat angles P-C4'-P energy: -38.081 tors. eta vs tors. theta energy: -84.598 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -955.775110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.775110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.775110 (E_RNA) where: Base-Base interactions energy: -540.009 where: short stacking energy: -250.742 Base-Backbone interact. energy: -0.588 local terms energy: -271.178017 where: bonds (distance) C4'-P energy: -54.851 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -60.169 flat angles P-C4'-P energy: -41.379 tors. eta vs tors. theta energy: -69.639 Dist. restrs. and SS energy: -144.000 (S_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: 191 Temperature: 1.100000 Total energy: -979.387143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.387143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.187143 (E_RNA) where: Base-Base interactions energy: -569.576 where: short stacking energy: -253.745 Base-Backbone interact. energy: -0.485 local terms energy: -267.125871 where: bonds (distance) C4'-P energy: -47.070 bonds (distance) P-C4' energy: -52.686 flat angles C4'-P-C4' energy: -58.348 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -73.056 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -921.114272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.114272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.714272 (E_RNA) where: Base-Base interactions energy: -518.922 where: short stacking energy: -230.447 Base-Backbone interact. energy: -0.404 local terms energy: -261.389070 where: bonds (distance) C4'-P energy: -51.137 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -60.226 flat angles P-C4'-P energy: -38.102 tors. eta vs tors. theta energy: -65.515 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -847.678697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.678697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.678697 (E_RNA) where: Base-Base interactions energy: -464.201 where: short stacking energy: -207.406 Base-Backbone interact. energy: -0.855 local terms energy: -238.622557 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -59.607 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -54.135 Dist. restrs. and SS energy: -144.000 (S_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: 191 Temperature: 1.250000 Total energy: -833.366284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.366284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.166284 (E_RNA) where: Base-Base interactions energy: -449.040 where: short stacking energy: -190.520 Base-Backbone interact. energy: 2.542 local terms energy: -244.668340 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -54.919 flat angles C4'-P-C4' energy: -58.715 flat angles P-C4'-P energy: -36.369 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -761.116571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.116571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.916571 (E_RNA) where: Base-Base interactions energy: -416.085 where: short stacking energy: -171.293 Base-Backbone interact. energy: -0.809 local terms energy: -202.023325 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -44.265 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -773.199544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.199544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.799544 (E_RNA) where: Base-Base interactions energy: -436.300 where: short stacking energy: -181.678 Base-Backbone interact. energy: -0.859 local terms energy: -195.640324 where: bonds (distance) C4'-P energy: -42.632 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1047.144421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.144421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.144421 (E_RNA) where: Base-Base interactions energy: -609.180 where: short stacking energy: -266.108 Base-Backbone interact. energy: -0.589 local terms energy: -293.375686 where: bonds (distance) C4'-P energy: -59.785 bonds (distance) P-C4' energy: -55.641 flat angles C4'-P-C4' energy: -69.486 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -73.657 Dist. restrs. and SS energy: -144.000 (S_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: -1013.655660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.655660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.855660 (E_RNA) where: Base-Base interactions energy: -581.762 where: short stacking energy: -269.848 Base-Backbone interact. energy: -0.162 local terms energy: -294.931753 where: bonds (distance) C4'-P energy: -54.162 bonds (distance) P-C4' energy: -52.960 flat angles C4'-P-C4' energy: -69.501 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -80.318 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -968.548925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.548925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.548925 (E_RNA) where: Base-Base interactions energy: -550.361 where: short stacking energy: -245.758 Base-Backbone interact. energy: -0.685 local terms energy: -273.502734 where: bonds (distance) C4'-P energy: -54.964 bonds (distance) P-C4' energy: -50.659 flat angles C4'-P-C4' energy: -57.347 flat angles P-C4'-P energy: -41.118 tors. eta vs tors. theta energy: -69.416 Dist. restrs. and SS energy: -144.000 (S_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: 192 Temperature: 1.050000 Total energy: -994.400149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.400149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.000149 (E_RNA) where: Base-Base interactions energy: -564.269 where: short stacking energy: -247.903 Base-Backbone interact. energy: -0.795 local terms energy: -288.936151 where: bonds (distance) C4'-P energy: -55.551 bonds (distance) P-C4' energy: -55.128 flat angles C4'-P-C4' energy: -57.201 flat angles P-C4'-P energy: -45.295 tors. eta vs tors. theta energy: -75.761 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -980.537199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.537199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.337199 (E_RNA) where: Base-Base interactions energy: -572.851 where: short stacking energy: -247.413 Base-Backbone interact. energy: -0.250 local terms energy: -265.235884 where: bonds (distance) C4'-P energy: -42.795 bonds (distance) P-C4' energy: -51.419 flat angles C4'-P-C4' energy: -56.996 flat angles P-C4'-P energy: -35.277 tors. eta vs tors. theta energy: -78.749 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -919.277225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.277225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.877225 (E_RNA) where: Base-Base interactions energy: -524.627 where: short stacking energy: -238.660 Base-Backbone interact. energy: 4.136 local terms energy: -258.385677 where: bonds (distance) C4'-P energy: -48.514 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -62.932 flat angles P-C4'-P energy: -38.197 tors. eta vs tors. theta energy: -64.142 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -809.150514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.150514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.750514 (E_RNA) where: Base-Base interactions energy: -451.715 where: short stacking energy: -188.682 Base-Backbone interact. energy: -2.099 local terms energy: -214.935789 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -55.955 flat angles P-C4'-P energy: -33.436 tors. eta vs tors. theta energy: -42.636 Dist. restrs. and SS energy: -140.400 (S_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: 192 Temperature: 1.250000 Total energy: -790.102970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.102970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.902970 (E_RNA) where: Base-Base interactions energy: -428.993 where: short stacking energy: -194.350 Base-Backbone interact. energy: -1.338 local terms energy: -217.572137 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -53.598 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -788.626297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.626297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.026297 (E_RNA) where: Base-Base interactions energy: -432.164 where: short stacking energy: -172.949 Base-Backbone interact. energy: -0.434 local terms energy: -217.428566 where: bonds (distance) C4'-P energy: -47.639 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -44.615 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -746.923447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.923447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.523447 (E_RNA) where: Base-Base interactions energy: -388.367 where: short stacking energy: -159.402 Base-Backbone interact. energy: 1.533 local terms energy: -219.689096 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -56.747 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1056.639819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.639819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.639819 (E_RNA) where: Base-Base interactions energy: -603.312 where: short stacking energy: -266.017 Base-Backbone interact. energy: -1.411 local terms energy: -307.917573 where: bonds (distance) C4'-P energy: -60.870 bonds (distance) P-C4' energy: -63.256 flat angles C4'-P-C4' energy: -60.216 flat angles P-C4'-P energy: -43.487 tors. eta vs tors. theta energy: -80.089 Dist. restrs. and SS energy: -144.000 (S_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: 193 Temperature: 0.950000 Total energy: -1031.969362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.969362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.769362 (E_RNA) where: Base-Base interactions energy: -584.101 where: short stacking energy: -269.606 Base-Backbone interact. energy: -0.378 local terms energy: -305.290453 where: bonds (distance) C4'-P energy: -58.138 bonds (distance) P-C4' energy: -63.873 flat angles C4'-P-C4' energy: -58.237 flat angles P-C4'-P energy: -41.232 tors. eta vs tors. theta energy: -83.810 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -988.646025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.646025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.046025 (E_RNA) where: Base-Base interactions energy: -559.768 where: short stacking energy: -253.788 Base-Backbone interact. energy: -1.221 local terms energy: -289.056720 where: bonds (distance) C4'-P energy: -53.929 bonds (distance) P-C4' energy: -54.650 flat angles C4'-P-C4' energy: -60.007 flat angles P-C4'-P energy: -44.864 tors. eta vs tors. theta energy: -75.607 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -982.470517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.470517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.470517 (E_RNA) where: Base-Base interactions energy: -553.804 where: short stacking energy: -252.477 Base-Backbone interact. energy: -0.320 local terms energy: -284.345946 where: bonds (distance) C4'-P energy: -56.197 bonds (distance) P-C4' energy: -56.684 flat angles C4'-P-C4' energy: -57.628 flat angles P-C4'-P energy: -44.433 tors. eta vs tors. theta energy: -69.404 Dist. restrs. and SS energy: -144.000 (S_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: 193 Temperature: 1.100000 Total energy: -973.304585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.304585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.304585 (E_RNA) where: Base-Base interactions energy: -565.954 where: short stacking energy: -238.889 Base-Backbone interact. energy: 0.613 local terms energy: -263.963728 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -54.288 flat angles C4'-P-C4' energy: -54.552 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -77.449 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -898.858824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.858824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.458824 (E_RNA) where: Base-Base interactions energy: -498.166 where: short stacking energy: -223.528 Base-Backbone interact. energy: -0.732 local terms energy: -259.561300 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -61.496 flat angles C4'-P-C4' energy: -58.392 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -58.231 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -841.480124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.480124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.280124 (E_RNA) where: Base-Base interactions energy: -463.624 where: short stacking energy: -204.682 Base-Backbone interact. energy: -0.933 local terms energy: -234.723274 where: bonds (distance) C4'-P energy: -51.308 bonds (distance) P-C4' energy: -54.852 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -798.797314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.797314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.197314 (E_RNA) where: Base-Base interactions energy: -434.114 where: short stacking energy: -178.088 Base-Backbone interact. energy: -0.816 local terms energy: -225.267779 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -55.664 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -760.949320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.949320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.949320 (E_RNA) where: Base-Base interactions energy: -408.430 where: short stacking energy: -189.755 Base-Backbone interact. energy: -1.654 local terms energy: -206.865157 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -49.241 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: -144.000 (S_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: 193 Temperature: 1.350000 Total energy: -774.241348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.241348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.041348 (E_RNA) where: Base-Base interactions energy: -422.302 where: short stacking energy: -185.173 Base-Backbone interact. energy: -0.116 local terms energy: -209.624332 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -53.056 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1076.678257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.678257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.478257 (E_RNA) where: Base-Base interactions energy: -626.740 where: short stacking energy: -297.088 Base-Backbone interact. energy: -0.822 local terms energy: -306.915728 where: bonds (distance) C4'-P energy: -55.692 bonds (distance) P-C4' energy: -55.038 flat angles C4'-P-C4' energy: -58.620 flat angles P-C4'-P energy: -47.169 tors. eta vs tors. theta energy: -90.397 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1036.194675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.194675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.394675 (E_RNA) where: Base-Base interactions energy: -614.583 where: short stacking energy: -267.752 Base-Backbone interact. energy: -0.663 local terms energy: -284.148015 where: bonds (distance) C4'-P energy: -49.734 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -63.179 flat angles P-C4'-P energy: -37.654 tors. eta vs tors. theta energy: -81.195 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1003.275352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.275352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.275352 (E_RNA) where: Base-Base interactions energy: -573.143 where: short stacking energy: -261.659 Base-Backbone interact. energy: -1.096 local terms energy: -285.036541 where: bonds (distance) C4'-P energy: -54.166 bonds (distance) P-C4' energy: -56.811 flat angles C4'-P-C4' energy: -58.120 flat angles P-C4'-P energy: -39.502 tors. eta vs tors. theta energy: -76.437 Dist. restrs. and SS energy: -144.000 (S_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: 194 Temperature: 1.050000 Total energy: -992.872973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.872973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.672973 (E_RNA) where: Base-Base interactions energy: -571.343 where: short stacking energy: -255.581 Base-Backbone interact. energy: -0.783 local terms energy: -278.546128 where: bonds (distance) C4'-P energy: -53.298 bonds (distance) P-C4' energy: -61.239 flat angles C4'-P-C4' energy: -52.547 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -72.796 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -965.293931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.293931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.293931 (E_RNA) where: Base-Base interactions energy: -558.025 where: short stacking energy: -233.812 Base-Backbone interact. energy: 0.047 local terms energy: -263.316331 where: bonds (distance) C4'-P energy: -54.113 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -68.660 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -873.848277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.848277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.248277 (E_RNA) where: Base-Base interactions energy: -462.893 where: short stacking energy: -195.043 Base-Backbone interact. energy: -1.423 local terms energy: -270.931950 where: bonds (distance) C4'-P energy: -54.413 bonds (distance) P-C4' energy: -53.487 flat angles C4'-P-C4' energy: -58.281 flat angles P-C4'-P energy: -46.166 tors. eta vs tors. theta energy: -58.584 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -819.085710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.085710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.885710 (E_RNA) where: Base-Base interactions energy: -435.307 where: short stacking energy: -195.737 Base-Backbone interact. energy: 0.089 local terms energy: -241.667828 where: bonds (distance) C4'-P energy: -51.247 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -56.449 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: -142.200 (S_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: 194 Temperature: 1.250000 Total energy: -852.620293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.620293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.420293 (E_RNA) where: Base-Base interactions energy: -465.443 where: short stacking energy: -204.751 Base-Backbone interact. energy: 2.207 local terms energy: -247.183934 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -61.603 flat angles P-C4'-P energy: -40.606 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -771.947894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.947894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.147894 (E_RNA) where: Base-Base interactions energy: -409.747 where: short stacking energy: -156.596 Base-Backbone interact. energy: -0.773 local terms energy: -224.627366 where: bonds (distance) C4'-P energy: -49.889 bonds (distance) P-C4' energy: -54.738 flat angles C4'-P-C4' energy: -56.610 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -34.537 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -741.758793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.758793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.358793 (E_RNA) where: Base-Base interactions energy: -401.815 where: short stacking energy: -172.654 Base-Backbone interact. energy: -1.789 local terms energy: -197.754178 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1085.660510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.660510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.660510 (E_RNA) where: Base-Base interactions energy: -622.548 where: short stacking energy: -287.190 Base-Backbone interact. energy: -0.994 local terms energy: -318.118585 where: bonds (distance) C4'-P energy: -55.755 bonds (distance) P-C4' energy: -62.260 flat angles C4'-P-C4' energy: -64.117 flat angles P-C4'-P energy: -44.506 tors. eta vs tors. theta energy: -91.480 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1045.047775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.047775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.647775 (E_RNA) where: Base-Base interactions energy: -615.192 where: short stacking energy: -272.823 Base-Backbone interact. energy: -0.305 local terms energy: -289.150782 where: bonds (distance) C4'-P energy: -53.824 bonds (distance) P-C4' energy: -59.510 flat angles C4'-P-C4' energy: -59.488 flat angles P-C4'-P energy: -41.781 tors. eta vs tors. theta energy: -74.547 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -997.197105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.197105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.197105 (E_RNA) where: Base-Base interactions energy: -579.564 where: short stacking energy: -269.202 Base-Backbone interact. energy: -1.408 local terms energy: -272.225029 where: bonds (distance) C4'-P energy: -47.652 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -56.469 flat angles P-C4'-P energy: -45.121 tors. eta vs tors. theta energy: -73.377 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -991.480119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.480119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.680119 (E_RNA) where: Base-Base interactions energy: -579.375 where: short stacking energy: -249.974 Base-Backbone interact. energy: -0.409 local terms energy: -274.896155 where: bonds (distance) C4'-P energy: -54.915 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -58.461 flat angles P-C4'-P energy: -44.537 tors. eta vs tors. theta energy: -70.607 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -935.928780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.928780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.328780 (E_RNA) where: Base-Base interactions energy: -538.799 where: short stacking energy: -245.240 Base-Backbone interact. energy: 1.143 local terms energy: -259.671853 where: bonds (distance) C4'-P energy: -59.256 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -61.619 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -67.368 Dist. restrs. and SS energy: -138.600 (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: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -854.996828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.996828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.196828 (E_RNA) where: Base-Base interactions energy: -474.038 where: short stacking energy: -198.032 Base-Backbone interact. energy: -0.399 local terms energy: -243.759841 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -62.559 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -822.601265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.601265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.601265 (E_RNA) where: Base-Base interactions energy: -449.782 where: short stacking energy: -194.403 Base-Backbone interact. energy: -0.533 local terms energy: -228.286309 where: bonds (distance) C4'-P energy: -48.765 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -36.634 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: -144.000 (S_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: 195 Temperature: 1.250000 Total energy: -818.680985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.680985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.280985 (E_RNA) where: Base-Base interactions energy: -448.076 where: short stacking energy: -185.383 Base-Backbone interact. energy: -0.240 local terms energy: -229.965105 where: bonds (distance) C4'-P energy: -46.577 bonds (distance) P-C4' energy: -49.390 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -52.573 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -760.603200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.603200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.003200 (E_RNA) where: Base-Base interactions energy: -399.250 where: short stacking energy: -150.547 Base-Backbone interact. energy: -0.946 local terms energy: -221.807138 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -712.345982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.345982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.345982 (E_RNA) where: Base-Base interactions energy: -384.823 where: short stacking energy: -160.096 Base-Backbone interact. energy: 0.133 local terms energy: -201.656053 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -54.116 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -31.225 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1049.906994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.906994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.506994 (E_RNA) where: Base-Base interactions energy: -611.698 where: short stacking energy: -266.752 Base-Backbone interact. energy: -0.741 local terms energy: -297.068168 where: bonds (distance) C4'-P energy: -57.425 bonds (distance) P-C4' energy: -65.493 flat angles C4'-P-C4' energy: -55.445 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -84.762 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1053.498732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.498732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.498732 (E_RNA) where: Base-Base interactions energy: -600.763 where: short stacking energy: -264.773 Base-Backbone interact. energy: -1.576 local terms energy: -307.159443 where: bonds (distance) C4'-P energy: -58.412 bonds (distance) P-C4' energy: -60.290 flat angles C4'-P-C4' energy: -64.958 flat angles P-C4'-P energy: -45.085 tors. eta vs tors. theta energy: -78.414 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1028.930611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.930611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.930611 (E_RNA) where: Base-Base interactions energy: -591.566 where: short stacking energy: -278.069 Base-Backbone interact. energy: -0.569 local terms energy: -292.795840 where: bonds (distance) C4'-P energy: -57.339 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -58.116 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -87.871 Dist. restrs. and SS energy: -144.000 (S_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: 196 Temperature: 1.050000 Total energy: -996.266064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.266064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.066064 (E_RNA) where: Base-Base interactions energy: -558.525 where: short stacking energy: -267.106 Base-Backbone interact. energy: -0.507 local terms energy: -295.034547 where: bonds (distance) C4'-P energy: -56.526 bonds (distance) P-C4' energy: -58.712 flat angles C4'-P-C4' energy: -58.286 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -84.173 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -931.519680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.519680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.119680 (E_RNA) where: Base-Base interactions energy: -531.364 where: short stacking energy: -234.690 Base-Backbone interact. energy: -0.540 local terms energy: -259.215373 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -48.966 flat angles C4'-P-C4' energy: -58.935 flat angles P-C4'-P energy: -43.887 tors. eta vs tors. theta energy: -67.784 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -888.265093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.265093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.065093 (E_RNA) where: Base-Base interactions energy: -487.703 where: short stacking energy: -205.786 Base-Backbone interact. energy: 0.979 local terms energy: -259.341092 where: bonds (distance) C4'-P energy: -53.209 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -62.687 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -827.289798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.289798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.289798 (E_RNA) where: Base-Base interactions energy: -463.089 where: short stacking energy: -185.355 Base-Backbone interact. energy: -1.083 local terms energy: -219.117835 where: bonds (distance) C4'-P energy: -51.608 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -53.650 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -787.698132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.698132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.298132 (E_RNA) where: Base-Base interactions energy: -429.054 where: short stacking energy: -184.330 Base-Backbone interact. energy: -1.516 local terms energy: -216.728712 where: bonds (distance) C4'-P energy: -50.188 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -775.680118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.680118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.280118 (E_RNA) where: Base-Base interactions energy: -423.033 where: short stacking energy: -178.718 Base-Backbone interact. energy: 1.628 local terms energy: -213.875221 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -38.573 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: -140.400 (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: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -744.069346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.069346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.469346 (E_RNA) where: Base-Base interactions energy: -406.439 where: short stacking energy: -172.391 Base-Backbone interact. energy: 0.508 local terms energy: -199.538804 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1045.572630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.572630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.572630 (E_RNA) where: Base-Base interactions energy: -602.637 where: short stacking energy: -281.178 Base-Backbone interact. energy: -0.237 local terms energy: -298.698557 where: bonds (distance) C4'-P energy: -56.777 bonds (distance) P-C4' energy: -55.131 flat angles C4'-P-C4' energy: -63.955 flat angles P-C4'-P energy: -42.597 tors. eta vs tors. theta energy: -80.238 Dist. restrs. and SS energy: -144.000 (S_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: -1075.842670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.842670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.442670 (E_RNA) where: Base-Base interactions energy: -622.556 where: short stacking energy: -283.408 Base-Backbone interact. energy: -0.955 local terms energy: -311.931265 where: bonds (distance) C4'-P energy: -53.128 bonds (distance) P-C4' energy: -60.660 flat angles C4'-P-C4' energy: -67.731 flat angles P-C4'-P energy: -42.426 tors. eta vs tors. theta energy: -87.986 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1012.717127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.717127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.717127 (E_RNA) where: Base-Base interactions energy: -577.777 where: short stacking energy: -278.633 Base-Backbone interact. energy: 0.225 local terms energy: -291.165320 where: bonds (distance) C4'-P energy: -49.050 bonds (distance) P-C4' energy: -58.071 flat angles C4'-P-C4' energy: -60.653 flat angles P-C4'-P energy: -42.852 tors. eta vs tors. theta energy: -80.539 Dist. restrs. and SS energy: -144.000 (S_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: 197 Temperature: 1.050000 Total energy: -968.429354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.429354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.429354 (E_RNA) where: Base-Base interactions energy: -537.361 where: short stacking energy: -239.418 Base-Backbone interact. energy: -0.913 local terms energy: -286.155226 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -54.996 flat angles C4'-P-C4' energy: -65.546 flat angles P-C4'-P energy: -39.958 tors. eta vs tors. theta energy: -76.476 Dist. restrs. and SS energy: -144.000 (S_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: 197 Temperature: 1.100000 Total energy: -1007.198127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.198127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.998127 (E_RNA) where: Base-Base interactions energy: -575.266 where: short stacking energy: -275.014 Base-Backbone interact. energy: 1.556 local terms energy: -291.287809 where: bonds (distance) C4'-P energy: -53.767 bonds (distance) P-C4' energy: -62.015 flat angles C4'-P-C4' energy: -57.373 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -83.569 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -883.708562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.708562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.508562 (E_RNA) where: Base-Base interactions energy: -488.045 where: short stacking energy: -215.059 Base-Backbone interact. energy: -1.304 local terms energy: -252.160112 where: bonds (distance) C4'-P energy: -54.430 bonds (distance) P-C4' energy: -51.885 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -66.295 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -855.332275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.332275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.732275 (E_RNA) where: Base-Base interactions energy: -462.779 where: short stacking energy: -200.594 Base-Backbone interact. energy: -1.115 local terms energy: -252.837766 where: bonds (distance) C4'-P energy: -52.942 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -54.477 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -63.574 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -816.206291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.206291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.206291 (E_RNA) where: Base-Base interactions energy: -444.282 where: short stacking energy: -187.615 Base-Backbone interact. energy: -1.113 local terms energy: -226.811035 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -55.644 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -805.138242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.138242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.538242 (E_RNA) where: Base-Base interactions energy: -442.621 where: short stacking energy: -174.478 Base-Backbone interact. energy: -0.597 local terms energy: -223.319390 where: bonds (distance) C4'-P energy: -51.858 bonds (distance) P-C4' energy: -51.879 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -43.464 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -774.629602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.629602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.629602 (E_RNA) where: Base-Base interactions energy: -444.060 where: short stacking energy: -177.506 Base-Backbone interact. energy: -0.534 local terms energy: -195.034801 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: -135.000 (S_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: 198 Temperature: 0.900000 Total energy: -1080.042768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.042768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.842768 (E_RNA) where: Base-Base interactions energy: -618.929 where: short stacking energy: -279.519 Base-Backbone interact. energy: -1.044 local terms energy: -317.869367 where: bonds (distance) C4'-P energy: -58.029 bonds (distance) P-C4' energy: -60.114 flat angles C4'-P-C4' energy: -69.839 flat angles P-C4'-P energy: -43.139 tors. eta vs tors. theta energy: -86.749 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1025.331711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.331711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.331711 (E_RNA) where: Base-Base interactions energy: -599.931 where: short stacking energy: -265.711 Base-Backbone interact. energy: -1.325 local terms energy: -280.075687 where: bonds (distance) C4'-P energy: -64.382 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -62.019 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -75.070 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1031.465034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.465034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.465034 (E_RNA) where: Base-Base interactions energy: -591.380 where: short stacking energy: -270.029 Base-Backbone interact. energy: -0.900 local terms energy: -295.184863 where: bonds (distance) C4'-P energy: -55.414 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -60.731 flat angles P-C4'-P energy: -46.403 tors. eta vs tors. theta energy: -85.214 Dist. restrs. and SS energy: -144.000 (S_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: 198 Temperature: 1.050000 Total energy: -951.956347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.956347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.556347 (E_RNA) where: Base-Base interactions energy: -550.130 where: short stacking energy: -232.653 Base-Backbone interact. energy: 0.677 local terms energy: -262.103539 where: bonds (distance) C4'-P energy: -54.152 bonds (distance) P-C4' energy: -50.611 flat angles C4'-P-C4' energy: -58.685 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -71.796 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -972.917362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.917362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.917362 (E_RNA) where: Base-Base interactions energy: -554.670 where: short stacking energy: -253.275 Base-Backbone interact. energy: -0.151 local terms energy: -274.096576 where: bonds (distance) C4'-P energy: -51.424 bonds (distance) P-C4' energy: -54.257 flat angles C4'-P-C4' energy: -53.031 flat angles P-C4'-P energy: -38.281 tors. eta vs tors. theta energy: -77.104 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -920.836825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.836825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.636825 (E_RNA) where: Base-Base interactions energy: -505.940 where: short stacking energy: -240.934 Base-Backbone interact. energy: -2.030 local terms energy: -270.666309 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -55.773 flat angles C4'-P-C4' energy: -57.598 flat angles P-C4'-P energy: -41.810 tors. eta vs tors. theta energy: -68.739 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -831.905556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.905556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.305556 (E_RNA) where: Base-Base interactions energy: -456.753 where: short stacking energy: -183.066 Base-Backbone interact. energy: 0.346 local terms energy: -236.898797 where: bonds (distance) C4'-P energy: -50.873 bonds (distance) P-C4' energy: -53.759 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: -138.600 (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: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -841.732772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.732772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.932772 (E_RNA) where: Base-Base interactions energy: -484.320 where: short stacking energy: -216.631 Base-Backbone interact. energy: -0.988 local terms energy: -219.624881 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -54.168 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -54.819 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -768.131579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.131579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.731579 (E_RNA) where: Base-Base interactions energy: -407.943 where: short stacking energy: -178.551 Base-Backbone interact. energy: -0.366 local terms energy: -219.422683 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -53.159 flat angles P-C4'-P energy: -37.206 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: -140.400 (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: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -757.696259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.696259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.296259 (E_RNA) where: Base-Base interactions energy: -399.006 where: short stacking energy: -163.351 Base-Backbone interact. energy: 4.901 local terms energy: -223.190815 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1089.950210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.950210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.750210 (E_RNA) where: Base-Base interactions energy: -626.638 where: short stacking energy: -280.347 Base-Backbone interact. energy: -0.921 local terms energy: -320.191139 where: bonds (distance) C4'-P energy: -58.263 bonds (distance) P-C4' energy: -60.099 flat angles C4'-P-C4' energy: -70.881 flat angles P-C4'-P energy: -48.552 tors. eta vs tors. theta energy: -82.396 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1029.320176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.320176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.120176 (E_RNA) where: Base-Base interactions energy: -598.640 where: short stacking energy: -269.348 Base-Backbone interact. energy: 0.092 local terms energy: -288.572574 where: bonds (distance) C4'-P energy: -55.032 bonds (distance) P-C4' energy: -53.878 flat angles C4'-P-C4' energy: -67.033 flat angles P-C4'-P energy: -37.989 tors. eta vs tors. theta energy: -74.641 Dist. restrs. and SS energy: -142.200 (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: 199 Temperature: 1.000000 Total energy: -1023.342848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.342848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.342848 (E_RNA) where: Base-Base interactions energy: -588.164 where: short stacking energy: -264.899 Base-Backbone interact. energy: -0.224 local terms energy: -290.954875 where: bonds (distance) C4'-P energy: -53.350 bonds (distance) P-C4' energy: -58.444 flat angles C4'-P-C4' energy: -58.536 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -83.582 Dist. restrs. and SS energy: -144.000 (S_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: 199 Temperature: 1.050000 Total energy: -990.413172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.413172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.013172 (E_RNA) where: Base-Base interactions energy: -568.458 where: short stacking energy: -241.089 Base-Backbone interact. energy: -0.811 local terms energy: -280.744527 where: bonds (distance) C4'-P energy: -48.072 bonds (distance) P-C4' energy: -51.406 flat angles C4'-P-C4' energy: -59.625 flat angles P-C4'-P energy: -46.361 tors. eta vs tors. theta energy: -75.280 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -928.929007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.929007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.729007 (E_RNA) where: Base-Base interactions energy: -522.880 where: short stacking energy: -239.476 Base-Backbone interact. energy: 2.938 local terms energy: -266.786984 where: bonds (distance) C4'-P energy: -49.738 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -52.895 flat angles P-C4'-P energy: -44.119 tors. eta vs tors. theta energy: -71.823 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -906.835493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.835493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.835493 (E_RNA) where: Base-Base interactions energy: -510.529 where: short stacking energy: -210.454 Base-Backbone interact. energy: -0.656 local terms energy: -251.650865 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -51.230 flat angles C4'-P-C4' energy: -58.444 flat angles P-C4'-P energy: -43.755 tors. eta vs tors. theta energy: -60.726 Dist. restrs. and SS energy: -144.000 (S_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: 199 Temperature: 1.200000 Total energy: -798.150793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.150793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.750793 (E_RNA) where: Base-Base interactions energy: -404.600 where: short stacking energy: -171.113 Base-Backbone interact. energy: 1.411 local terms energy: -254.561638 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -61.399 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -42.802 tors. eta vs tors. theta energy: -53.841 Dist. restrs. and SS energy: -140.400 (S_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: 199 Temperature: 1.250000 Total energy: -809.867294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.867294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.267294 (E_RNA) where: Base-Base interactions energy: -446.212 where: short stacking energy: -177.408 Base-Backbone interact. energy: 0.712 local terms energy: -225.766912 where: bonds (distance) C4'-P energy: -54.535 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -795.464115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.464115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.064115 (E_RNA) where: Base-Base interactions energy: -434.300 where: short stacking energy: -184.055 Base-Backbone interact. energy: 1.748 local terms energy: -222.512151 where: bonds (distance) C4'-P energy: -50.945 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -56.701 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: -140.400 (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: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -730.971701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.971701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.371701 (E_RNA) where: Base-Base interactions energy: -375.065 where: short stacking energy: -147.296 Base-Backbone interact. energy: -1.555 local terms energy: -215.752205 where: bonds (distance) C4'-P energy: -55.509 bonds (distance) P-C4' energy: -57.515 flat angles C4'-P-C4' energy: -43.477 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -24.815 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1077.226611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.226611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.226611 (E_RNA) where: Base-Base interactions energy: -632.319 where: short stacking energy: -286.304 Base-Backbone interact. energy: -0.373 local terms energy: -300.534451 where: bonds (distance) C4'-P energy: -50.950 bonds (distance) P-C4' energy: -51.417 flat angles C4'-P-C4' energy: -66.164 flat angles P-C4'-P energy: -43.247 tors. eta vs tors. theta energy: -88.756 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1036.371039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.371039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.971039 (E_RNA) where: Base-Base interactions energy: -612.851 where: short stacking energy: -261.421 Base-Backbone interact. energy: 0.158 local terms energy: -283.278036 where: bonds (distance) C4'-P energy: -58.176 bonds (distance) P-C4' energy: -54.282 flat angles C4'-P-C4' energy: -60.412 flat angles P-C4'-P energy: -42.670 tors. eta vs tors. theta energy: -67.738 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1020.177167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.177167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.777167 (E_RNA) where: Base-Base interactions energy: -586.497 where: short stacking energy: -254.141 Base-Backbone interact. energy: -0.699 local terms energy: -292.581503 where: bonds (distance) C4'-P energy: -58.257 bonds (distance) P-C4' energy: -54.053 flat angles C4'-P-C4' energy: -65.958 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -77.500 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -998.336131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.336131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.336131 (E_RNA) where: Base-Base interactions energy: -565.003 where: short stacking energy: -246.173 Base-Backbone interact. energy: -0.658 local terms energy: -288.675677 where: bonds (distance) C4'-P energy: -55.211 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -62.934 flat angles P-C4'-P energy: -45.208 tors. eta vs tors. theta energy: -76.091 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -940.207432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.207432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.007432 (E_RNA) where: Base-Base interactions energy: -537.630 where: short stacking energy: -236.028 Base-Backbone interact. energy: -0.689 local terms energy: -259.688220 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -56.860 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -39.960 tors. eta vs tors. theta energy: -65.986 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -903.722334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.722334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.522334 (E_RNA) where: Base-Base interactions energy: -503.267 where: short stacking energy: -217.927 Base-Backbone interact. energy: -1.929 local terms energy: -256.326659 where: bonds (distance) C4'-P energy: -36.413 bonds (distance) P-C4' energy: -63.381 flat angles C4'-P-C4' energy: -54.971 flat angles P-C4'-P energy: -39.234 tors. eta vs tors. theta energy: -62.327 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -840.627842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.627842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.027842 (E_RNA) where: Base-Base interactions energy: -443.456 where: short stacking energy: -197.093 Base-Backbone interact. energy: -0.816 local terms energy: -257.756004 where: bonds (distance) C4'-P energy: -54.431 bonds (distance) P-C4' energy: -58.982 flat angles C4'-P-C4' energy: -58.629 flat angles P-C4'-P energy: -36.775 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -806.799060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.799060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.599060 (E_RNA) where: Base-Base interactions energy: -436.840 where: short stacking energy: -176.579 Base-Backbone interact. energy: -0.832 local terms energy: -226.926881 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -53.313 flat angles C4'-P-C4' energy: -57.727 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -694.279332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.279332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.679332 (E_RNA) where: Base-Base interactions energy: -373.371 where: short stacking energy: -152.823 Base-Backbone interact. energy: 1.410 local terms energy: -192.718555 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -49.742 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -790.020387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.020387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.020387 (E_RNA) where: Base-Base interactions energy: -423.263 where: short stacking energy: -174.190 Base-Backbone interact. energy: -2.739 local terms energy: -229.018694 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -57.774 flat angles P-C4'-P energy: -38.127 tors. eta vs tors. theta energy: -52.225 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1084.627550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.627550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.427550 (E_RNA) where: Base-Base interactions energy: -636.190 where: short stacking energy: -289.421 Base-Backbone interact. energy: -1.282 local terms energy: -304.955790 where: bonds (distance) C4'-P energy: -58.499 bonds (distance) P-C4' energy: -56.787 flat angles C4'-P-C4' energy: -60.929 flat angles P-C4'-P energy: -46.104 tors. eta vs tors. theta energy: -82.637 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1048.294241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.294241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.294241 (E_RNA) where: Base-Base interactions energy: -596.025 where: short stacking energy: -278.158 Base-Backbone interact. energy: -1.194 local terms energy: -307.074959 where: bonds (distance) C4'-P energy: -57.695 bonds (distance) P-C4' energy: -59.158 flat angles C4'-P-C4' energy: -59.199 flat angles P-C4'-P energy: -49.311 tors. eta vs tors. theta energy: -81.712 Dist. restrs. and SS energy: -144.000 (S_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: 201 Temperature: 1.000000 Total energy: -1031.780936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.780936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.780936 (E_RNA) where: Base-Base interactions energy: -595.857 where: short stacking energy: -256.659 Base-Backbone interact. energy: -2.251 local terms energy: -289.673078 where: bonds (distance) C4'-P energy: -52.925 bonds (distance) P-C4' energy: -57.534 flat angles C4'-P-C4' energy: -65.241 flat angles P-C4'-P energy: -40.270 tors. eta vs tors. theta energy: -73.703 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -992.252920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.252920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.052920 (E_RNA) where: Base-Base interactions energy: -566.718 where: short stacking energy: -242.456 Base-Backbone interact. energy: -0.229 local terms energy: -283.105796 where: bonds (distance) C4'-P energy: -53.672 bonds (distance) P-C4' energy: -55.453 flat angles C4'-P-C4' energy: -58.332 flat angles P-C4'-P energy: -40.306 tors. eta vs tors. theta energy: -75.344 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -933.984831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.984831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.984831 (E_RNA) where: Base-Base interactions energy: -532.555 where: short stacking energy: -249.985 Base-Backbone interact. energy: -0.471 local terms energy: -256.958245 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -50.680 flat angles C4'-P-C4' energy: -61.485 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -70.966 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -900.867020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.867020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.667020 (E_RNA) where: Base-Base interactions energy: -502.210 where: short stacking energy: -206.767 Base-Backbone interact. energy: -0.223 local terms energy: -256.234012 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -57.298 flat angles C4'-P-C4' energy: -62.072 flat angles P-C4'-P energy: -37.680 tors. eta vs tors. theta energy: -55.242 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -832.369626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.369626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.769626 (E_RNA) where: Base-Base interactions energy: -448.628 where: short stacking energy: -211.063 Base-Backbone interact. energy: -1.369 local terms energy: -243.772183 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -54.001 flat angles C4'-P-C4' energy: -52.106 flat angles P-C4'-P energy: -37.784 tors. eta vs tors. theta energy: -61.835 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -807.842232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.842232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.842232 (E_RNA) where: Base-Base interactions energy: -436.437 where: short stacking energy: -174.128 Base-Backbone interact. energy: -0.153 local terms energy: -227.252063 where: bonds (distance) C4'-P energy: -54.879 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -41.334 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -787.172680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.172680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.172680 (E_RNA) where: Base-Base interactions energy: -429.882 where: short stacking energy: -200.457 Base-Backbone interact. energy: -0.393 local terms energy: -212.897930 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -52.903 Dist. restrs. and SS energy: -144.000 (S_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: 201 Temperature: 1.350000 Total energy: -758.754563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.754563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.954563 (E_RNA) where: Base-Base interactions energy: -410.725 where: short stacking energy: -168.321 Base-Backbone interact. energy: -0.069 local terms energy: -211.160791 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -55.082 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1084.124259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.124259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.524259 (E_RNA) where: Base-Base interactions energy: -635.166 where: short stacking energy: -281.451 Base-Backbone interact. energy: -1.394 local terms energy: -308.963758 where: bonds (distance) C4'-P energy: -57.600 bonds (distance) P-C4' energy: -62.021 flat angles C4'-P-C4' energy: -60.959 flat angles P-C4'-P energy: -45.381 tors. eta vs tors. theta energy: -83.002 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1053.567831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.567831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.367831 (E_RNA) where: Base-Base interactions energy: -612.686 where: short stacking energy: -282.929 Base-Backbone interact. energy: -1.154 local terms energy: -297.526994 where: bonds (distance) C4'-P energy: -52.056 bonds (distance) P-C4' energy: -56.471 flat angles C4'-P-C4' energy: -66.324 flat angles P-C4'-P energy: -43.704 tors. eta vs tors. theta energy: -78.972 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1010.127133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.127133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.727133 (E_RNA) where: Base-Base interactions energy: -588.118 where: short stacking energy: -247.204 Base-Backbone interact. energy: -0.386 local terms energy: -281.222910 where: bonds (distance) C4'-P energy: -55.541 bonds (distance) P-C4' energy: -53.455 flat angles C4'-P-C4' energy: -60.078 flat angles P-C4'-P energy: -40.561 tors. eta vs tors. theta energy: -71.588 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -999.617369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.617369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.617369 (E_RNA) where: Base-Base interactions energy: -573.566 where: short stacking energy: -254.042 Base-Backbone interact. energy: 0.193 local terms energy: -282.244413 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -64.789 flat angles C4'-P-C4' energy: -60.007 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -80.671 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -954.171639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.171639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.771639 (E_RNA) where: Base-Base interactions energy: -536.543 where: short stacking energy: -235.564 Base-Backbone interact. energy: -0.396 local terms energy: -276.832393 where: bonds (distance) C4'-P energy: -57.765 bonds (distance) P-C4' energy: -56.347 flat angles C4'-P-C4' energy: -55.517 flat angles P-C4'-P energy: -37.783 tors. eta vs tors. theta energy: -69.421 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -893.735354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.735354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.335354 (E_RNA) where: Base-Base interactions energy: -518.895 where: short stacking energy: -222.116 Base-Backbone interact. energy: -1.003 local terms energy: -233.437854 where: bonds (distance) C4'-P energy: -53.511 bonds (distance) P-C4' energy: -47.930 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -60.744 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -807.531357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.531357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.531357 (E_RNA) where: Base-Base interactions energy: -423.345 where: short stacking energy: -175.226 Base-Backbone interact. energy: 1.221 local terms energy: -250.407560 where: bonds (distance) C4'-P energy: -55.810 bonds (distance) P-C4' energy: -52.733 flat angles C4'-P-C4' energy: -59.160 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -763.867703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.867703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.467703 (E_RNA) where: Base-Base interactions energy: -407.849 where: short stacking energy: -165.669 Base-Backbone interact. energy: 0.326 local terms energy: -215.944665 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -55.616 flat angles C4'-P-C4' energy: -45.480 flat angles P-C4'-P energy: -37.816 tors. eta vs tors. theta energy: -32.557 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -779.772687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.772687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.372687 (E_RNA) where: Base-Base interactions energy: -412.988 where: short stacking energy: -180.931 Base-Backbone interact. energy: -1.220 local terms energy: -225.164071 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -55.798 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -777.609249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.609249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.009249 (E_RNA) where: Base-Base interactions energy: -408.644 where: short stacking energy: -177.242 Base-Backbone interact. energy: -0.641 local terms energy: -229.724075 where: bonds (distance) C4'-P energy: -61.025 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1077.304508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.304508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.104508 (E_RNA) where: Base-Base interactions energy: -627.600 where: short stacking energy: -273.859 Base-Backbone interact. energy: -0.173 local terms energy: -307.331806 where: bonds (distance) C4'-P energy: -57.712 bonds (distance) P-C4' energy: -63.090 flat angles C4'-P-C4' energy: -68.389 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -85.671 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1029.499700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.499700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.299700 (E_RNA) where: Base-Base interactions energy: -599.410 where: short stacking energy: -262.905 Base-Backbone interact. energy: -0.796 local terms energy: -287.093940 where: bonds (distance) C4'-P energy: -57.251 bonds (distance) P-C4' energy: -51.394 flat angles C4'-P-C4' energy: -64.567 flat angles P-C4'-P energy: -40.520 tors. eta vs tors. theta energy: -73.362 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1022.471995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.471995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.271995 (E_RNA) where: Base-Base interactions energy: -588.491 where: short stacking energy: -267.964 Base-Backbone interact. energy: 1.048 local terms energy: -292.829100 where: bonds (distance) C4'-P energy: -56.605 bonds (distance) P-C4' energy: -52.913 flat angles C4'-P-C4' energy: -68.134 flat angles P-C4'-P energy: -46.923 tors. eta vs tors. theta energy: -68.255 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -987.461256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.461256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.461256 (E_RNA) where: Base-Base interactions energy: -568.611 where: short stacking energy: -251.616 Base-Backbone interact. energy: -0.630 local terms energy: -274.219425 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -60.641 flat angles C4'-P-C4' energy: -60.975 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -72.801 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -951.222377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.222377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.022377 (E_RNA) where: Base-Base interactions energy: -541.843 where: short stacking energy: -233.746 Base-Backbone interact. energy: -0.692 local terms energy: -266.488052 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -59.859 flat angles P-C4'-P energy: -41.919 tors. eta vs tors. theta energy: -70.868 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -946.601791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.601791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.201791 (E_RNA) where: Base-Base interactions energy: -537.543 where: short stacking energy: -232.345 Base-Backbone interact. energy: -0.646 local terms energy: -268.012879 where: bonds (distance) C4'-P energy: -50.971 bonds (distance) P-C4' energy: -53.725 flat angles C4'-P-C4' energy: -62.757 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -65.437 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -837.165678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.165678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.565678 (E_RNA) where: Base-Base interactions energy: -463.627 where: short stacking energy: -193.213 Base-Backbone interact. energy: 0.587 local terms energy: -235.526393 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -55.281 flat angles C4'-P-C4' energy: -57.006 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -52.770 Dist. restrs. and SS energy: -138.600 (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: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -810.019063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.019063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.819063 (E_RNA) where: Base-Base interactions energy: -437.627 where: short stacking energy: -190.872 Base-Backbone interact. energy: -1.414 local terms energy: -237.777477 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -51.422 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -55.649 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -732.584805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.584805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.584805 (E_RNA) where: Base-Base interactions energy: -394.423 where: short stacking energy: -149.537 Base-Backbone interact. energy: 4.302 local terms energy: -207.463151 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -51.369 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -768.872664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.872664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.872664 (E_RNA) where: Base-Base interactions energy: -414.302 where: short stacking energy: -182.114 Base-Backbone interact. energy: 2.795 local terms energy: -213.366394 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -36.056 tors. eta vs tors. theta energy: -42.181 Dist. restrs. and SS energy: -144.000 (S_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: 204 Temperature: 0.900000 Total energy: -1074.180567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.180567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.980567 (E_RNA) where: Base-Base interactions energy: -627.617 where: short stacking energy: -267.228 Base-Backbone interact. energy: 0.531 local terms energy: -304.894114 where: bonds (distance) C4'-P energy: -56.722 bonds (distance) P-C4' energy: -56.124 flat angles C4'-P-C4' energy: -64.499 flat angles P-C4'-P energy: -42.943 tors. eta vs tors. theta energy: -84.606 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1048.335719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.335719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.135719 (E_RNA) where: Base-Base interactions energy: -612.648 where: short stacking energy: -266.473 Base-Backbone interact. energy: -1.341 local terms energy: -292.146544 where: bonds (distance) C4'-P energy: -60.218 bonds (distance) P-C4' energy: -59.020 flat angles C4'-P-C4' energy: -60.923 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -81.211 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1002.794267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.794267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.594267 (E_RNA) where: Base-Base interactions energy: -582.549 where: short stacking energy: -252.857 Base-Backbone interact. energy: -0.260 local terms energy: -277.785658 where: bonds (distance) C4'-P energy: -54.407 bonds (distance) P-C4' energy: -55.319 flat angles C4'-P-C4' energy: -57.659 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -73.624 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -987.430880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.430880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.430880 (E_RNA) where: Base-Base interactions energy: -571.957 where: short stacking energy: -236.476 Base-Backbone interact. energy: -0.537 local terms energy: -270.937019 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -61.204 flat angles C4'-P-C4' energy: -56.911 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -70.665 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -947.805628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.805628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.805628 (E_RNA) where: Base-Base interactions energy: -522.673 where: short stacking energy: -229.545 Base-Backbone interact. energy: -1.205 local terms energy: -279.927458 where: bonds (distance) C4'-P energy: -57.340 bonds (distance) P-C4' energy: -55.204 flat angles C4'-P-C4' energy: -57.803 flat angles P-C4'-P energy: -38.914 tors. eta vs tors. theta energy: -70.667 Dist. restrs. and SS energy: -144.000 (S_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: 204 Temperature: 1.150000 Total energy: -908.411957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.411957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.211957 (E_RNA) where: Base-Base interactions energy: -505.510 where: short stacking energy: -235.851 Base-Backbone interact. energy: -0.715 local terms energy: -259.986785 where: bonds (distance) C4'-P energy: -53.103 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -57.194 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -69.054 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -818.960603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.960603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.960603 (E_RNA) where: Base-Base interactions energy: -445.587 where: short stacking energy: -188.967 Base-Backbone interact. energy: -0.826 local terms energy: -228.547604 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -53.846 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: -144.000 (S_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: 204 Temperature: 1.250000 Total energy: -803.886508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.886508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.886508 (E_RNA) where: Base-Base interactions energy: -431.102 where: short stacking energy: -177.863 Base-Backbone interact. energy: -0.019 local terms energy: -228.765548 where: bonds (distance) C4'-P energy: -53.568 bonds (distance) P-C4' energy: -46.217 flat angles C4'-P-C4' energy: -57.567 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -790.932115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.932115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.732115 (E_RNA) where: Base-Base interactions energy: -417.885 where: short stacking energy: -183.780 Base-Backbone interact. energy: 1.246 local terms energy: -232.094015 where: bonds (distance) C4'-P energy: -49.337 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -51.590 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -55.195 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -746.365526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.365526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.765526 (E_RNA) where: Base-Base interactions energy: -415.495 where: short stacking energy: -177.394 Base-Backbone interact. energy: 0.168 local terms energy: -192.438800 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -35.566 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1087.908191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.908191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.708191 (E_RNA) where: Base-Base interactions energy: -628.827 where: short stacking energy: -282.029 Base-Backbone interact. energy: 0.623 local terms energy: -317.503867 where: bonds (distance) C4'-P energy: -63.249 bonds (distance) P-C4' energy: -58.658 flat angles C4'-P-C4' energy: -68.838 flat angles P-C4'-P energy: -36.783 tors. eta vs tors. theta energy: -89.975 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1056.486437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.486437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.086437 (E_RNA) where: Base-Base interactions energy: -606.370 where: short stacking energy: -287.190 Base-Backbone interact. energy: 1.106 local terms energy: -310.822725 where: bonds (distance) C4'-P energy: -56.316 bonds (distance) P-C4' energy: -53.366 flat angles C4'-P-C4' energy: -69.630 flat angles P-C4'-P energy: -50.533 tors. eta vs tors. theta energy: -80.977 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1014.166995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.166995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.366995 (E_RNA) where: Base-Base interactions energy: -585.444 where: short stacking energy: -282.749 Base-Backbone interact. energy: 4.796 local terms energy: -296.719572 where: bonds (distance) C4'-P energy: -53.138 bonds (distance) P-C4' energy: -53.944 flat angles C4'-P-C4' energy: -65.246 flat angles P-C4'-P energy: -42.289 tors. eta vs tors. theta energy: -82.102 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -986.072019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.072019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.672019 (E_RNA) where: Base-Base interactions energy: -575.402 where: short stacking energy: -254.120 Base-Backbone interact. energy: -0.244 local terms energy: -270.026449 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -56.139 flat angles C4'-P-C4' energy: -62.027 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -67.004 Dist. restrs. and SS energy: -140.400 (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: 205 Temperature: 1.100000 Total energy: -939.550667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.550667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.350667 (E_RNA) where: Base-Base interactions energy: -538.217 where: short stacking energy: -242.165 Base-Backbone interact. energy: 1.363 local terms energy: -260.496933 where: bonds (distance) C4'-P energy: -51.868 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -73.411 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -935.160256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.160256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.160256 (E_RNA) where: Base-Base interactions energy: -538.201 where: short stacking energy: -235.085 Base-Backbone interact. energy: -0.699 local terms energy: -252.259826 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -58.589 flat angles P-C4'-P energy: -39.363 tors. eta vs tors. theta energy: -67.395 Dist. restrs. and SS energy: -144.000 (S_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: 205 Temperature: 1.200000 Total energy: -861.476793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.476793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.076793 (E_RNA) where: Base-Base interactions energy: -473.330 where: short stacking energy: -214.717 Base-Backbone interact. energy: 0.000 local terms energy: -247.746858 where: bonds (distance) C4'-P energy: -50.802 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -61.793 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -66.434 Dist. restrs. and SS energy: -140.400 (S_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: 205 Temperature: 1.250000 Total energy: -822.403412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.403412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.803412 (E_RNA) where: Base-Base interactions energy: -483.437 where: short stacking energy: -203.415 Base-Backbone interact. energy: 0.269 local terms energy: -209.635182 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -776.073586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.073586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.873586 (E_RNA) where: Base-Base interactions energy: -405.675 where: short stacking energy: -176.716 Base-Backbone interact. energy: -1.499 local terms energy: -226.699659 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -46.508 flat angles C4'-P-C4' energy: -53.913 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -53.157 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -748.787975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.787975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.787975 (E_RNA) where: Base-Base interactions energy: -392.070 where: short stacking energy: -165.545 Base-Backbone interact. energy: -0.354 local terms energy: -221.363809 where: bonds (distance) C4'-P energy: -50.804 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1107.588674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.588674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.588674 (E_RNA) where: Base-Base interactions energy: -642.987 where: short stacking energy: -291.362 Base-Backbone interact. energy: -0.565 local terms energy: -320.036062 where: bonds (distance) C4'-P energy: -56.266 bonds (distance) P-C4' energy: -63.590 flat angles C4'-P-C4' energy: -69.746 flat angles P-C4'-P energy: -44.306 tors. eta vs tors. theta energy: -86.128 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1046.117749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.117749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.917749 (E_RNA) where: Base-Base interactions energy: -625.213 where: short stacking energy: -263.735 Base-Backbone interact. energy: 0.291 local terms energy: -278.995038 where: bonds (distance) C4'-P energy: -52.257 bonds (distance) P-C4' energy: -55.230 flat angles C4'-P-C4' energy: -59.524 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -77.097 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1027.650761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.650761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.450761 (E_RNA) where: Base-Base interactions energy: -590.970 where: short stacking energy: -263.696 Base-Backbone interact. energy: 1.178 local terms energy: -295.658682 where: bonds (distance) C4'-P energy: -62.518 bonds (distance) P-C4' energy: -53.503 flat angles C4'-P-C4' energy: -67.612 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -74.299 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -993.876487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.876487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.676487 (E_RNA) where: Base-Base interactions energy: -568.266 where: short stacking energy: -257.552 Base-Backbone interact. energy: 0.075 local terms energy: -283.485254 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -65.699 flat angles P-C4'-P energy: -43.970 tors. eta vs tors. theta energy: -81.638 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -997.660022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.660022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.660022 (E_RNA) where: Base-Base interactions energy: -573.399 where: short stacking energy: -255.015 Base-Backbone interact. energy: -0.101 local terms energy: -280.159303 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -59.227 flat angles C4'-P-C4' energy: -59.612 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -82.277 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -928.818770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.818770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.418770 (E_RNA) where: Base-Base interactions energy: -507.663 where: short stacking energy: -222.734 Base-Backbone interact. energy: -0.797 local terms energy: -279.958385 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -62.239 flat angles C4'-P-C4' energy: -63.061 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -72.263 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -855.737588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.737588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.337588 (E_RNA) where: Base-Base interactions energy: -476.728 where: short stacking energy: -212.620 Base-Backbone interact. energy: -0.220 local terms energy: -238.389977 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -57.282 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -61.839 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -826.035986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.035986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.635986 (E_RNA) where: Base-Base interactions energy: -460.672 where: short stacking energy: -207.360 Base-Backbone interact. energy: 0.007 local terms energy: -224.971051 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -53.432 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -56.290 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -788.174704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.174704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.174704 (E_RNA) where: Base-Base interactions energy: -427.873 where: short stacking energy: -170.620 Base-Backbone interact. energy: 1.198 local terms energy: -217.499244 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -51.385 flat angles C4'-P-C4' energy: -47.746 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -775.071583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.071583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.471583 (E_RNA) where: Base-Base interactions energy: -422.228 where: short stacking energy: -177.935 Base-Backbone interact. energy: -1.775 local terms energy: -212.468573 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -54.824 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1083.112316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.112316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.112316 (E_RNA) where: Base-Base interactions energy: -624.571 where: short stacking energy: -274.325 Base-Backbone interact. energy: 0.368 local terms energy: -314.909083 where: bonds (distance) C4'-P energy: -61.779 bonds (distance) P-C4' energy: -61.918 flat angles C4'-P-C4' energy: -68.159 flat angles P-C4'-P energy: -39.556 tors. eta vs tors. theta energy: -83.496 Dist. restrs. and SS energy: -144.000 (S_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: 207 Temperature: 0.950000 Total energy: -1025.349018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.349018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.349018 (E_RNA) where: Base-Base interactions energy: -583.036 where: short stacking energy: -253.268 Base-Backbone interact. energy: -1.109 local terms energy: -297.203741 where: bonds (distance) C4'-P energy: -57.548 bonds (distance) P-C4' energy: -61.344 flat angles C4'-P-C4' energy: -64.774 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -75.383 Dist. restrs. and SS energy: -144.000 (S_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: 207 Temperature: 1.000000 Total energy: -1028.266136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.266136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.066136 (E_RNA) where: Base-Base interactions energy: -592.917 where: short stacking energy: -259.763 Base-Backbone interact. energy: 2.204 local terms energy: -295.353286 where: bonds (distance) C4'-P energy: -57.447 bonds (distance) P-C4' energy: -59.941 flat angles C4'-P-C4' energy: -59.041 flat angles P-C4'-P energy: -39.524 tors. eta vs tors. theta energy: -79.401 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1002.215505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.215505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.215505 (E_RNA) where: Base-Base interactions energy: -580.705 where: short stacking energy: -256.818 Base-Backbone interact. energy: -0.431 local terms energy: -277.079340 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -63.355 flat angles C4'-P-C4' energy: -61.236 flat angles P-C4'-P energy: -36.543 tors. eta vs tors. theta energy: -76.786 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -929.814432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.814432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.814432 (E_RNA) where: Base-Base interactions energy: -510.493 where: short stacking energy: -214.463 Base-Backbone interact. energy: -0.916 local terms energy: -274.404769 where: bonds (distance) C4'-P energy: -59.251 bonds (distance) P-C4' energy: -52.475 flat angles C4'-P-C4' energy: -56.508 flat angles P-C4'-P energy: -40.440 tors. eta vs tors. theta energy: -65.730 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -901.882838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.882838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.882838 (E_RNA) where: Base-Base interactions energy: -502.666 where: short stacking energy: -208.772 Base-Backbone interact. energy: -1.008 local terms energy: -254.209134 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -57.794 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -64.289 Dist. restrs. and SS energy: -144.000 (S_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: 207 Temperature: 1.200000 Total energy: -857.421114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.421114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.221114 (E_RNA) where: Base-Base interactions energy: -472.060 where: short stacking energy: -201.330 Base-Backbone interact. energy: -0.515 local terms energy: -242.646529 where: bonds (distance) C4'-P energy: -53.286 bonds (distance) P-C4' energy: -50.618 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -58.634 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -816.793615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.793615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.193615 (E_RNA) where: Base-Base interactions energy: -444.005 where: short stacking energy: -191.842 Base-Backbone interact. energy: -1.149 local terms energy: -233.038937 where: bonds (distance) C4'-P energy: -49.850 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -37.093 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -801.174326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.174326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.574326 (E_RNA) where: Base-Base interactions energy: -435.073 where: short stacking energy: -184.610 Base-Backbone interact. energy: -0.358 local terms energy: -227.143645 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -53.544 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -54.116 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -741.709736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.709736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.109736 (E_RNA) where: Base-Base interactions energy: -405.389 where: short stacking energy: -170.439 Base-Backbone interact. energy: -0.230 local terms energy: -197.490556 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -49.583 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -41.047 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1062.817811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.817811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.817811 (E_RNA) where: Base-Base interactions energy: -618.031 where: short stacking energy: -280.117 Base-Backbone interact. energy: -0.247 local terms energy: -300.539120 where: bonds (distance) C4'-P energy: -53.825 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -72.682 flat angles P-C4'-P energy: -46.407 tors. eta vs tors. theta energy: -84.028 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1037.465816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.465816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.265816 (E_RNA) where: Base-Base interactions energy: -595.033 where: short stacking energy: -263.385 Base-Backbone interact. energy: -0.917 local terms energy: -299.316418 where: bonds (distance) C4'-P energy: -57.951 bonds (distance) P-C4' energy: -58.690 flat angles C4'-P-C4' energy: -61.409 flat angles P-C4'-P energy: -45.481 tors. eta vs tors. theta energy: -75.784 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1020.306516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.306516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.306516 (E_RNA) where: Base-Base interactions energy: -601.898 where: short stacking energy: -280.740 Base-Backbone interact. energy: 2.305 local terms energy: -276.713093 where: bonds (distance) C4'-P energy: -51.762 bonds (distance) P-C4' energy: -48.919 flat angles C4'-P-C4' energy: -54.203 flat angles P-C4'-P energy: -39.066 tors. eta vs tors. theta energy: -82.764 Dist. restrs. and SS energy: -144.000 (S_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: 208 Temperature: 1.050000 Total energy: -974.483744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.483744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.483744 (E_RNA) where: Base-Base interactions energy: -572.198 where: short stacking energy: -243.294 Base-Backbone interact. energy: -1.005 local terms energy: -257.280338 where: bonds (distance) C4'-P energy: -50.829 bonds (distance) P-C4' energy: -52.344 flat angles C4'-P-C4' energy: -53.752 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -65.251 Dist. restrs. and SS energy: -144.000 (S_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: 208 Temperature: 1.100000 Total energy: -977.423413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.423413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.023413 (E_RNA) where: Base-Base interactions energy: -554.780 where: short stacking energy: -259.071 Base-Backbone interact. energy: -0.798 local terms energy: -281.444882 where: bonds (distance) C4'-P energy: -52.281 bonds (distance) P-C4' energy: -52.431 flat angles C4'-P-C4' energy: -63.378 flat angles P-C4'-P energy: -38.226 tors. eta vs tors. theta energy: -75.129 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -922.263477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.263477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.063477 (E_RNA) where: Base-Base interactions energy: -523.211 where: short stacking energy: -232.193 Base-Backbone interact. energy: -2.328 local terms energy: -254.525042 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -56.191 flat angles C4'-P-C4' energy: -47.955 flat angles P-C4'-P energy: -46.341 tors. eta vs tors. theta energy: -60.399 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -843.371839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.371839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.971839 (E_RNA) where: Base-Base interactions energy: -468.649 where: short stacking energy: -215.349 Base-Backbone interact. energy: -0.546 local terms energy: -233.776511 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -61.042 flat angles P-C4'-P energy: -32.363 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -804.961758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.961758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.961758 (E_RNA) where: Base-Base interactions energy: -451.019 where: short stacking energy: -201.911 Base-Backbone interact. energy: 0.369 local terms energy: -210.310943 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -55.800 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -793.216492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.216492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.416492 (E_RNA) where: Base-Base interactions energy: -413.123 where: short stacking energy: -173.971 Base-Backbone interact. energy: 0.603 local terms energy: -243.896927 where: bonds (distance) C4'-P energy: -51.065 bonds (distance) P-C4' energy: -48.593 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -40.382 tors. eta vs tors. theta energy: -53.339 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -764.059462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.059462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.659462 (E_RNA) where: Base-Base interactions energy: -410.842 where: short stacking energy: -164.355 Base-Backbone interact. energy: -1.036 local terms energy: -211.780770 where: bonds (distance) C4'-P energy: -50.017 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -56.536 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1066.261667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.261667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.261667 (E_RNA) where: Base-Base interactions energy: -610.501 where: short stacking energy: -281.702 Base-Backbone interact. energy: -1.313 local terms energy: -310.447630 where: bonds (distance) C4'-P energy: -55.212 bonds (distance) P-C4' energy: -57.876 flat angles C4'-P-C4' energy: -67.904 flat angles P-C4'-P energy: -48.864 tors. eta vs tors. theta energy: -80.592 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1033.930050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.930050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.530050 (E_RNA) where: Base-Base interactions energy: -607.470 where: short stacking energy: -275.351 Base-Backbone interact. energy: 3.330 local terms energy: -289.390041 where: bonds (distance) C4'-P energy: -54.060 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -63.616 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -82.998 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1017.725330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.725330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.725329 (E_RNA) where: Base-Base interactions energy: -569.552 where: short stacking energy: -256.744 Base-Backbone interact. energy: -0.551 local terms energy: -303.622001 where: bonds (distance) C4'-P energy: -59.773 bonds (distance) P-C4' energy: -59.725 flat angles C4'-P-C4' energy: -68.300 flat angles P-C4'-P energy: -37.967 tors. eta vs tors. theta energy: -77.857 Dist. restrs. and SS energy: -144.000 (S_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: 209 Temperature: 1.050000 Total energy: -995.123296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.123296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.923296 (E_RNA) where: Base-Base interactions energy: -572.187 where: short stacking energy: -254.981 Base-Backbone interact. energy: -0.485 local terms energy: -280.251790 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -62.800 flat angles P-C4'-P energy: -42.987 tors. eta vs tors. theta energy: -78.737 Dist. restrs. and SS energy: -142.200 (S_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: 209 Temperature: 1.100000 Total energy: -965.309680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.309680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.909680 (E_RNA) where: Base-Base interactions energy: -549.764 where: short stacking energy: -246.068 Base-Backbone interact. energy: -0.760 local terms energy: -274.385842 where: bonds (distance) C4'-P energy: -54.457 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -55.268 flat angles P-C4'-P energy: -39.741 tors. eta vs tors. theta energy: -81.443 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -900.262970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.262970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.862970 (E_RNA) where: Base-Base interactions energy: -503.886 where: short stacking energy: -236.068 Base-Backbone interact. energy: -1.703 local terms energy: -254.273754 where: bonds (distance) C4'-P energy: -54.992 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -47.831 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -70.797 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -812.278430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.278430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.078430 (E_RNA) where: Base-Base interactions energy: -446.702 where: short stacking energy: -203.464 Base-Backbone interact. energy: -1.036 local terms energy: -222.340196 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -49.131 flat angles C4'-P-C4' energy: -53.427 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -813.087313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.087313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.887313 (E_RNA) where: Base-Base interactions energy: -448.553 where: short stacking energy: -179.634 Base-Backbone interact. energy: -1.953 local terms energy: -220.381892 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -54.873 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -56.479 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -752.053652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.053652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.053652 (E_RNA) where: Base-Base interactions energy: -408.474 where: short stacking energy: -167.334 Base-Backbone interact. energy: -1.126 local terms energy: -198.453646 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -50.041 flat angles C4'-P-C4' energy: -42.052 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -43.927 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -771.146144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.146144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.546144 (E_RNA) where: Base-Base interactions energy: -407.459 where: short stacking energy: -165.964 Base-Backbone interact. energy: -0.577 local terms energy: -224.510138 where: bonds (distance) C4'-P energy: -48.516 bonds (distance) P-C4' energy: -61.306 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1038.915905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.915905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.915905 (E_RNA) where: Base-Base interactions energy: -617.218 where: short stacking energy: -258.128 Base-Backbone interact. energy: -0.743 local terms energy: -276.954916 where: bonds (distance) C4'-P energy: -56.884 bonds (distance) P-C4' energy: -52.031 flat angles C4'-P-C4' energy: -57.698 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -71.627 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1043.755321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.755321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.755321 (E_RNA) where: Base-Base interactions energy: -601.943 where: short stacking energy: -262.717 Base-Backbone interact. energy: -0.067 local terms energy: -297.745543 where: bonds (distance) C4'-P energy: -59.744 bonds (distance) P-C4' energy: -57.175 flat angles C4'-P-C4' energy: -61.448 flat angles P-C4'-P energy: -43.350 tors. eta vs tors. theta energy: -76.029 Dist. restrs. and SS energy: -144.000 (S_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: 210 Temperature: 1.000000 Total energy: -1025.926970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.926970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.526970 (E_RNA) where: Base-Base interactions energy: -597.079 where: short stacking energy: -268.449 Base-Backbone interact. energy: -0.537 local terms energy: -287.911412 where: bonds (distance) C4'-P energy: -53.908 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -62.326 flat angles P-C4'-P energy: -51.383 tors. eta vs tors. theta energy: -74.001 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -975.512766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.512766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.512766 (E_RNA) where: Base-Base interactions energy: -554.183 where: short stacking energy: -256.144 Base-Backbone interact. energy: 0.350 local terms energy: -277.680250 where: bonds (distance) C4'-P energy: -54.893 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -56.729 flat angles P-C4'-P energy: -41.089 tors. eta vs tors. theta energy: -76.222 Dist. restrs. and SS energy: -144.000 (S_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: 210 Temperature: 1.100000 Total energy: -967.350819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.350819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.950819 (E_RNA) where: Base-Base interactions energy: -566.877 where: short stacking energy: -230.414 Base-Backbone interact. energy: -0.041 local terms energy: -260.032080 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -51.249 flat angles C4'-P-C4' energy: -49.597 flat angles P-C4'-P energy: -41.337 tors. eta vs tors. theta energy: -70.536 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -931.441256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.441256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.241256 (E_RNA) where: Base-Base interactions energy: -514.817 where: short stacking energy: -229.618 Base-Backbone interact. energy: -1.133 local terms energy: -273.290905 where: bonds (distance) C4'-P energy: -56.869 bonds (distance) P-C4' energy: -56.230 flat angles C4'-P-C4' energy: -56.122 flat angles P-C4'-P energy: -39.085 tors. eta vs tors. theta energy: -64.986 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -835.894769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.894769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.694769 (E_RNA) where: Base-Base interactions energy: -467.485 where: short stacking energy: -181.967 Base-Backbone interact. energy: -1.230 local terms energy: -224.979305 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -55.736 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: -142.200 (S_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: 210 Temperature: 1.250000 Total energy: -807.736062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.736062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.336062 (E_RNA) where: Base-Base interactions energy: -440.790 where: short stacking energy: -192.660 Base-Backbone interact. energy: -0.500 local terms energy: -226.046405 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -35.881 tors. eta vs tors. theta energy: -53.486 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -805.453883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.453883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.253883 (E_RNA) where: Base-Base interactions energy: -431.841 where: short stacking energy: -183.767 Base-Backbone interact. energy: -0.983 local terms energy: -230.429576 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -51.943 flat angles P-C4'-P energy: -39.834 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -785.397870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.397870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.997870 (E_RNA) where: Base-Base interactions energy: -429.822 where: short stacking energy: -177.995 Base-Backbone interact. energy: -0.227 local terms energy: -214.949490 where: bonds (distance) C4'-P energy: -52.209 bonds (distance) P-C4' energy: -47.213 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1045.806939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.806939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.606939 (E_RNA) where: Base-Base interactions energy: -612.453 where: short stacking energy: -265.365 Base-Backbone interact. energy: 1.340 local terms energy: -292.494132 where: bonds (distance) C4'-P energy: -61.020 bonds (distance) P-C4' energy: -56.049 flat angles C4'-P-C4' energy: -67.365 flat angles P-C4'-P energy: -34.044 tors. eta vs tors. theta energy: -74.017 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1042.288843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.288843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.088843 (E_RNA) where: Base-Base interactions energy: -605.890 where: short stacking energy: -263.658 Base-Backbone interact. energy: -2.211 local terms energy: -291.987710 where: bonds (distance) C4'-P energy: -56.414 bonds (distance) P-C4' energy: -61.438 flat angles C4'-P-C4' energy: -57.865 flat angles P-C4'-P energy: -38.523 tors. eta vs tors. theta energy: -77.747 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1018.213822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.213822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.213822 (E_RNA) where: Base-Base interactions energy: -581.773 where: short stacking energy: -259.245 Base-Backbone interact. energy: -0.489 local terms energy: -291.952539 where: bonds (distance) C4'-P energy: -54.073 bonds (distance) P-C4' energy: -58.119 flat angles C4'-P-C4' energy: -58.108 flat angles P-C4'-P energy: -43.849 tors. eta vs tors. theta energy: -77.804 Dist. restrs. and SS energy: -144.000 (S_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: 211 Temperature: 1.050000 Total energy: -994.846959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.846959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.846959 (E_RNA) where: Base-Base interactions energy: -578.755 where: short stacking energy: -241.655 Base-Backbone interact. energy: -1.429 local terms energy: -270.663182 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -58.500 flat angles C4'-P-C4' energy: -65.928 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -68.087 Dist. restrs. and SS energy: -144.000 (S_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: 211 Temperature: 1.100000 Total energy: -956.359412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.359412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.159412 (E_RNA) where: Base-Base interactions energy: -553.818 where: short stacking energy: -236.884 Base-Backbone interact. energy: -0.920 local terms energy: -259.420545 where: bonds (distance) C4'-P energy: -50.199 bonds (distance) P-C4' energy: -51.713 flat angles C4'-P-C4' energy: -53.599 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -71.600 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -942.099105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.099105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.299105 (E_RNA) where: Base-Base interactions energy: -529.919 where: short stacking energy: -242.528 Base-Backbone interact. energy: -0.789 local terms energy: -274.591684 where: bonds (distance) C4'-P energy: -54.558 bonds (distance) P-C4' energy: -57.548 flat angles C4'-P-C4' energy: -60.029 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -67.786 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -814.597517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.597517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.397517 (E_RNA) where: Base-Base interactions energy: -451.869 where: short stacking energy: -189.455 Base-Backbone interact. energy: -1.119 local terms energy: -219.409789 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -38.066 flat angles C4'-P-C4' energy: -54.150 flat angles P-C4'-P energy: -42.073 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -816.211081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.211081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.611081 (E_RNA) where: Base-Base interactions energy: -453.491 where: short stacking energy: -179.008 Base-Backbone interact. energy: -0.188 local terms energy: -223.932088 where: bonds (distance) C4'-P energy: -56.048 bonds (distance) P-C4' energy: -52.415 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -45.272 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -793.673387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.673387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.273387 (E_RNA) where: Base-Base interactions energy: -439.370 where: short stacking energy: -186.368 Base-Backbone interact. energy: 0.443 local terms energy: -223.346766 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -48.214 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -53.724 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -749.484263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.484263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.684263 (E_RNA) where: Base-Base interactions energy: -410.885 where: short stacking energy: -170.747 Base-Backbone interact. energy: -0.578 local terms energy: -210.221564 where: bonds (distance) C4'-P energy: -57.425 bonds (distance) P-C4' energy: -35.370 flat angles C4'-P-C4' energy: -49.493 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1067.581691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.581691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.981691 (E_RNA) where: Base-Base interactions energy: -612.222 where: short stacking energy: -285.665 Base-Backbone interact. energy: -1.337 local terms energy: -315.422451 where: bonds (distance) C4'-P energy: -58.738 bonds (distance) P-C4' energy: -63.284 flat angles C4'-P-C4' energy: -70.996 flat angles P-C4'-P energy: -42.398 tors. eta vs tors. theta energy: -80.007 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1031.025904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.025904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.025904 (E_RNA) where: Base-Base interactions energy: -599.465 where: short stacking energy: -245.431 Base-Backbone interact. energy: 2.044 local terms energy: -289.605381 where: bonds (distance) C4'-P energy: -59.990 bonds (distance) P-C4' energy: -61.004 flat angles C4'-P-C4' energy: -60.911 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -73.351 Dist. restrs. and SS energy: -144.000 (S_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: 212 Temperature: 1.000000 Total energy: -1008.710635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.710635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.710635 (E_RNA) where: Base-Base interactions energy: -567.763 where: short stacking energy: -258.576 Base-Backbone interact. energy: 0.024 local terms energy: -296.971568 where: bonds (distance) C4'-P energy: -61.992 bonds (distance) P-C4' energy: -51.597 flat angles C4'-P-C4' energy: -60.656 flat angles P-C4'-P energy: -44.934 tors. eta vs tors. theta energy: -77.792 Dist. restrs. and SS energy: -144.000 (S_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: 212 Temperature: 1.050000 Total energy: -950.827210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.827210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.427210 (E_RNA) where: Base-Base interactions energy: -541.703 where: short stacking energy: -255.485 Base-Backbone interact. energy: -1.581 local terms energy: -267.143210 where: bonds (distance) C4'-P energy: -48.206 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -64.051 flat angles P-C4'-P energy: -40.869 tors. eta vs tors. theta energy: -71.037 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -975.734670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.734670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.534670 (E_RNA) where: Base-Base interactions energy: -552.497 where: short stacking energy: -256.643 Base-Backbone interact. energy: -1.392 local terms energy: -279.645596 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -51.748 flat angles C4'-P-C4' energy: -67.630 flat angles P-C4'-P energy: -43.541 tors. eta vs tors. theta energy: -73.237 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -945.905441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.905441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.705441 (E_RNA) where: Base-Base interactions energy: -542.081 where: short stacking energy: -247.264 Base-Backbone interact. energy: 0.530 local terms energy: -262.154001 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -52.428 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -38.353 tors. eta vs tors. theta energy: -69.067 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -839.107368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.107368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.707368 (E_RNA) where: Base-Base interactions energy: -458.085 where: short stacking energy: -190.437 Base-Backbone interact. energy: -0.455 local terms energy: -240.168117 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -48.017 flat angles C4'-P-C4' energy: -54.568 flat angles P-C4'-P energy: -41.371 tors. eta vs tors. theta energy: -60.017 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -802.013961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.013961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.613961 (E_RNA) where: Base-Base interactions energy: -425.823 where: short stacking energy: -206.738 Base-Backbone interact. energy: -1.602 local terms energy: -234.188680 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -55.946 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -60.284 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -773.908170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.908170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.508170 (E_RNA) where: Base-Base interactions energy: -430.603 where: short stacking energy: -190.379 Base-Backbone interact. energy: -0.548 local terms energy: -211.356858 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -53.452 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -741.893802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.893802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.293802 (E_RNA) where: Base-Base interactions energy: -410.258 where: short stacking energy: -163.546 Base-Backbone interact. energy: 4.251 local terms energy: -197.286306 where: bonds (distance) C4'-P energy: -46.390 bonds (distance) P-C4' energy: -39.515 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -33.658 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1059.778716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.778716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.578716 (E_RNA) where: Base-Base interactions energy: -608.831 where: short stacking energy: -295.341 Base-Backbone interact. energy: -0.124 local terms energy: -308.623565 where: bonds (distance) C4'-P energy: -57.474 bonds (distance) P-C4' energy: -62.976 flat angles C4'-P-C4' energy: -67.141 flat angles P-C4'-P energy: -37.364 tors. eta vs tors. theta energy: -83.669 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1026.229848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.229848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.229848 (E_RNA) where: Base-Base interactions energy: -595.363 where: short stacking energy: -287.542 Base-Backbone interact. energy: -0.753 local terms energy: -286.113955 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -52.209 flat angles C4'-P-C4' energy: -67.235 flat angles P-C4'-P energy: -39.983 tors. eta vs tors. theta energy: -82.262 Dist. restrs. and SS energy: -144.000 (S_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: 213 Temperature: 1.000000 Total energy: -1022.872744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.872744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.472744 (E_RNA) where: Base-Base interactions energy: -594.154 where: short stacking energy: -263.335 Base-Backbone interact. energy: 0.529 local terms energy: -288.847189 where: bonds (distance) C4'-P energy: -55.700 bonds (distance) P-C4' energy: -56.573 flat angles C4'-P-C4' energy: -64.566 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -78.144 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -984.886919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.886919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.886919 (E_RNA) where: Base-Base interactions energy: -560.620 where: short stacking energy: -246.335 Base-Backbone interact. energy: -1.906 local terms energy: -278.360851 where: bonds (distance) C4'-P energy: -48.495 bonds (distance) P-C4' energy: -55.400 flat angles C4'-P-C4' energy: -61.245 flat angles P-C4'-P energy: -45.255 tors. eta vs tors. theta energy: -67.966 Dist. restrs. and SS energy: -144.000 (S_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: 213 Temperature: 1.100000 Total energy: -953.392748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.392748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.792748 (E_RNA) where: Base-Base interactions energy: -542.178 where: short stacking energy: -249.800 Base-Backbone interact. energy: -0.189 local terms energy: -272.425211 where: bonds (distance) C4'-P energy: -58.544 bonds (distance) P-C4' energy: -53.432 flat angles C4'-P-C4' energy: -56.131 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -69.867 Dist. restrs. and SS energy: -138.600 (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: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -942.711217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.711217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.511217 (E_RNA) where: Base-Base interactions energy: -515.790 where: short stacking energy: -229.527 Base-Backbone interact. energy: -1.252 local terms energy: -283.468926 where: bonds (distance) C4'-P energy: -53.305 bonds (distance) P-C4' energy: -59.105 flat angles C4'-P-C4' energy: -57.497 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -74.852 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -844.612073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.612073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.012073 (E_RNA) where: Base-Base interactions energy: -473.682 where: short stacking energy: -204.313 Base-Backbone interact. energy: -0.797 local terms energy: -231.533409 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -52.395 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -64.134 Dist. restrs. and SS energy: -138.600 (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: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -827.576346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.576346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.176346 (E_RNA) where: Base-Base interactions energy: -452.194 where: short stacking energy: -177.428 Base-Backbone interact. energy: -1.076 local terms energy: -233.907015 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -60.820 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -52.873 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -786.760674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.760674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.760674 (E_RNA) where: Base-Base interactions energy: -425.371 where: short stacking energy: -183.014 Base-Backbone interact. energy: -1.555 local terms energy: -215.835002 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -58.255 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -44.011 Dist. restrs. and SS energy: -144.000 (S_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: 213 Temperature: 1.350000 Total energy: -769.258873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.258873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.658873 (E_RNA) where: Base-Base interactions energy: -423.632 where: short stacking energy: -160.697 Base-Backbone interact. energy: 1.268 local terms energy: -208.294407 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -55.332 flat angles C4'-P-C4' energy: -50.981 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1058.681075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.681075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.081075 (E_RNA) where: Base-Base interactions energy: -599.822 where: short stacking energy: -282.698 Base-Backbone interact. energy: -1.611 local terms energy: -318.647450 where: bonds (distance) C4'-P energy: -52.729 bonds (distance) P-C4' energy: -67.541 flat angles C4'-P-C4' energy: -67.724 flat angles P-C4'-P energy: -45.049 tors. eta vs tors. theta energy: -85.605 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1042.993535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.993535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.593535 (E_RNA) where: Base-Base interactions energy: -599.021 where: short stacking energy: -275.540 Base-Backbone interact. energy: -0.130 local terms energy: -303.442594 where: bonds (distance) C4'-P energy: -49.846 bonds (distance) P-C4' energy: -66.298 flat angles C4'-P-C4' energy: -62.776 flat angles P-C4'-P energy: -43.463 tors. eta vs tors. theta energy: -81.059 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1030.701740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.701740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.701740 (E_RNA) where: Base-Base interactions energy: -590.790 where: short stacking energy: -261.318 Base-Backbone interact. energy: -0.948 local terms energy: -294.963683 where: bonds (distance) C4'-P energy: -62.687 bonds (distance) P-C4' energy: -59.309 flat angles C4'-P-C4' energy: -52.744 flat angles P-C4'-P energy: -44.213 tors. eta vs tors. theta energy: -76.010 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -964.800145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.800145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.600145 (E_RNA) where: Base-Base interactions energy: -549.658 where: short stacking energy: -243.312 Base-Backbone interact. energy: 1.106 local terms energy: -274.047922 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -59.053 flat angles C4'-P-C4' energy: -57.957 flat angles P-C4'-P energy: -49.116 tors. eta vs tors. theta energy: -68.842 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -946.580607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.580607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.580607 (E_RNA) where: Base-Base interactions energy: -516.230 where: short stacking energy: -235.041 Base-Backbone interact. energy: -1.065 local terms energy: -285.285552 where: bonds (distance) C4'-P energy: -59.928 bonds (distance) P-C4' energy: -58.097 flat angles C4'-P-C4' energy: -57.654 flat angles P-C4'-P energy: -42.483 tors. eta vs tors. theta energy: -67.124 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -913.288126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.288126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.088126 (E_RNA) where: Base-Base interactions energy: -521.678 where: short stacking energy: -218.264 Base-Backbone interact. energy: -1.053 local terms energy: -248.357458 where: bonds (distance) C4'-P energy: -46.877 bonds (distance) P-C4' energy: -48.918 flat angles C4'-P-C4' energy: -59.740 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -63.618 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -842.371773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.371773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.371773 (E_RNA) where: Base-Base interactions energy: -477.946 where: short stacking energy: -200.347 Base-Backbone interact. energy: -0.607 local terms energy: -228.818261 where: bonds (distance) C4'-P energy: -51.566 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -57.318 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -55.216 Dist. restrs. and SS energy: -135.000 (S_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: 214 Temperature: 1.250000 Total energy: -789.768691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.768691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.568691 (E_RNA) where: Base-Base interactions energy: -430.029 where: short stacking energy: -171.565 Base-Backbone interact. energy: 0.159 local terms energy: -217.698350 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -49.824 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -782.290447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.290447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.890447 (E_RNA) where: Base-Base interactions energy: -422.980 where: short stacking energy: -173.274 Base-Backbone interact. energy: -0.275 local terms energy: -218.635503 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: -140.400 (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: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -753.586072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.586072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.186072 (E_RNA) where: Base-Base interactions energy: -384.319 where: short stacking energy: -155.799 Base-Backbone interact. energy: -0.759 local terms energy: -228.108663 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -64.353 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -32.435 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1042.491278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.491278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.091278 (E_RNA) where: Base-Base interactions energy: -598.334 where: short stacking energy: -285.078 Base-Backbone interact. energy: 0.880 local terms energy: -304.637074 where: bonds (distance) C4'-P energy: -64.118 bonds (distance) P-C4' energy: -61.859 flat angles C4'-P-C4' energy: -59.850 flat angles P-C4'-P energy: -43.045 tors. eta vs tors. theta energy: -75.766 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1066.608751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.608751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.408751 (E_RNA) where: Base-Base interactions energy: -624.498 where: short stacking energy: -281.549 Base-Backbone interact. energy: -0.948 local terms energy: -298.962219 where: bonds (distance) C4'-P energy: -54.249 bonds (distance) P-C4' energy: -61.710 flat angles C4'-P-C4' energy: -61.129 flat angles P-C4'-P energy: -42.901 tors. eta vs tors. theta energy: -78.973 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1009.981128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.981128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.581127 (E_RNA) where: Base-Base interactions energy: -593.423 where: short stacking energy: -261.944 Base-Backbone interact. energy: -0.998 local terms energy: -275.160379 where: bonds (distance) C4'-P energy: -53.028 bonds (distance) P-C4' energy: -58.946 flat angles C4'-P-C4' energy: -63.903 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -72.648 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -979.928998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.928998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.728998 (E_RNA) where: Base-Base interactions energy: -565.912 where: short stacking energy: -245.798 Base-Backbone interact. energy: -0.181 local terms energy: -271.635980 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -59.528 flat angles P-C4'-P energy: -36.383 tors. eta vs tors. theta energy: -81.532 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -918.055493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.055493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.655493 (E_RNA) where: Base-Base interactions energy: -528.413 where: short stacking energy: -227.951 Base-Backbone interact. energy: -0.681 local terms energy: -248.561593 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -51.970 flat angles C4'-P-C4' energy: -56.633 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -74.078 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -891.232868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.232868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.032868 (E_RNA) where: Base-Base interactions energy: -489.281 where: short stacking energy: -224.368 Base-Backbone interact. energy: 2.612 local terms energy: -262.363317 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -51.064 flat angles C4'-P-C4' energy: -58.140 flat angles P-C4'-P energy: -42.367 tors. eta vs tors. theta energy: -69.427 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -888.509123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.509123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.509123 (E_RNA) where: Base-Base interactions energy: -507.011 where: short stacking energy: -212.095 Base-Backbone interact. energy: -0.997 local terms energy: -245.501128 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -51.757 flat angles C4'-P-C4' energy: -53.976 flat angles P-C4'-P energy: -43.489 tors. eta vs tors. theta energy: -60.960 Dist. restrs. and SS energy: -135.000 (S_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: 215 Temperature: 1.250000 Total energy: -777.759244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.759244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.559244 (E_RNA) where: Base-Base interactions energy: -416.297 where: short stacking energy: -177.544 Base-Backbone interact. energy: 2.220 local terms energy: -221.482528 where: bonds (distance) C4'-P energy: -52.006 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -51.816 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -763.033621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.033621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.433621 (E_RNA) where: Base-Base interactions energy: -406.108 where: short stacking energy: -179.545 Base-Backbone interact. energy: -0.283 local terms energy: -218.043327 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -737.359857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.359857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.759857 (E_RNA) where: Base-Base interactions energy: -386.564 where: short stacking energy: -161.658 Base-Backbone interact. energy: 0.324 local terms energy: -212.519884 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -54.174 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -43.463 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1061.965663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.965663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.165663 (E_RNA) where: Base-Base interactions energy: -627.373 where: short stacking energy: -288.159 Base-Backbone interact. energy: -0.562 local terms energy: -297.230491 where: bonds (distance) C4'-P energy: -56.703 bonds (distance) P-C4' energy: -53.890 flat angles C4'-P-C4' energy: -64.779 flat angles P-C4'-P energy: -45.281 tors. eta vs tors. theta energy: -76.577 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1043.798974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.798974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.798974 (E_RNA) where: Base-Base interactions energy: -603.060 where: short stacking energy: -279.644 Base-Backbone interact. energy: -0.821 local terms energy: -295.918701 where: bonds (distance) C4'-P energy: -53.492 bonds (distance) P-C4' energy: -63.820 flat angles C4'-P-C4' energy: -59.416 flat angles P-C4'-P energy: -43.305 tors. eta vs tors. theta energy: -75.886 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1002.414574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.414574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.214574 (E_RNA) where: Base-Base interactions energy: -587.001 where: short stacking energy: -253.706 Base-Backbone interact. energy: 1.211 local terms energy: -274.424694 where: bonds (distance) C4'-P energy: -58.260 bonds (distance) P-C4' energy: -49.592 flat angles C4'-P-C4' energy: -54.414 flat angles P-C4'-P energy: -36.599 tors. eta vs tors. theta energy: -75.560 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1026.474824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.474824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.274824 (E_RNA) where: Base-Base interactions energy: -586.039 where: short stacking energy: -266.392 Base-Backbone interact. energy: -0.522 local terms energy: -297.713457 where: bonds (distance) C4'-P energy: -60.205 bonds (distance) P-C4' energy: -53.691 flat angles C4'-P-C4' energy: -63.924 flat angles P-C4'-P energy: -43.926 tors. eta vs tors. theta energy: -75.968 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -910.811137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.811137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.611137 (E_RNA) where: Base-Base interactions energy: -502.394 where: short stacking energy: -225.308 Base-Backbone interact. energy: -0.133 local terms energy: -266.085010 where: bonds (distance) C4'-P energy: -50.793 bonds (distance) P-C4' energy: -63.424 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -65.659 Dist. restrs. and SS energy: -142.200 (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: 216 Temperature: 1.150000 Total energy: -868.512776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.512776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.112776 (E_RNA) where: Base-Base interactions energy: -493.812 where: short stacking energy: -222.172 Base-Backbone interact. energy: -0.981 local terms energy: -233.320041 where: bonds (distance) C4'-P energy: -49.595 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -48.645 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -60.834 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -864.694120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.694120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.494120 (E_RNA) where: Base-Base interactions energy: -489.216 where: short stacking energy: -211.293 Base-Backbone interact. energy: 0.866 local terms energy: -234.143835 where: bonds (distance) C4'-P energy: -52.524 bonds (distance) P-C4' energy: -52.317 flat angles C4'-P-C4' energy: -50.826 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: -142.200 (S_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: 216 Temperature: 1.250000 Total energy: -781.558909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.558909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.558909 (E_RNA) where: Base-Base interactions energy: -430.837 where: short stacking energy: -183.721 Base-Backbone interact. energy: -1.310 local terms energy: -205.411762 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -47.572 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: -144.000 (S_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: 216 Temperature: 1.300000 Total energy: -780.638847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.638847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.838847 (E_RNA) where: Base-Base interactions energy: -427.041 where: short stacking energy: -175.794 Base-Backbone interact. energy: -0.239 local terms energy: -216.558046 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -50.079 flat angles C4'-P-C4' energy: -58.915 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -753.380815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.380815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.980815 (E_RNA) where: Base-Base interactions energy: -427.971 where: short stacking energy: -177.318 Base-Backbone interact. energy: -0.678 local terms energy: -184.331820 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1073.523514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.523514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.123514 (E_RNA) where: Base-Base interactions energy: -631.701 where: short stacking energy: -285.373 Base-Backbone interact. energy: 0.057 local terms energy: -301.480245 where: bonds (distance) C4'-P energy: -57.453 bonds (distance) P-C4' energy: -57.262 flat angles C4'-P-C4' energy: -59.604 flat angles P-C4'-P energy: -42.421 tors. eta vs tors. theta energy: -84.740 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1026.584402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.584402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.384402 (E_RNA) where: Base-Base interactions energy: -588.247 where: short stacking energy: -267.832 Base-Backbone interact. energy: -0.449 local terms energy: -295.688603 where: bonds (distance) C4'-P energy: -53.291 bonds (distance) P-C4' energy: -58.096 flat angles C4'-P-C4' energy: -63.553 flat angles P-C4'-P energy: -43.011 tors. eta vs tors. theta energy: -77.738 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -983.038652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.038652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.038652 (E_RNA) where: Base-Base interactions energy: -576.391 where: short stacking energy: -244.472 Base-Backbone interact. energy: 1.448 local terms energy: -264.095139 where: bonds (distance) C4'-P energy: -56.499 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -56.835 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -70.753 Dist. restrs. and SS energy: -144.000 (S_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: 217 Temperature: 1.050000 Total energy: -986.699791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.699791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.699791 (E_RNA) where: Base-Base interactions energy: -560.922 where: short stacking energy: -240.596 Base-Backbone interact. energy: 0.035 local terms energy: -281.812625 where: bonds (distance) C4'-P energy: -57.470 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -57.687 flat angles P-C4'-P energy: -39.676 tors. eta vs tors. theta energy: -77.015 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -893.605495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.605495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.405495 (E_RNA) where: Base-Base interactions energy: -500.679 where: short stacking energy: -218.180 Base-Backbone interact. energy: -1.032 local terms energy: -249.695127 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -64.925 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -70.143 Dist. restrs. and SS energy: -142.200 (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: 217 Temperature: 1.150000 Total energy: -883.087224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.087224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.887224 (E_RNA) where: Base-Base interactions energy: -499.561 where: short stacking energy: -228.050 Base-Backbone interact. energy: -0.483 local terms energy: -240.843170 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -57.932 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -60.862 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -850.733213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.733213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.733213 (E_RNA) where: Base-Base interactions energy: -458.327 where: short stacking energy: -206.369 Base-Backbone interact. energy: 0.145 local terms energy: -248.550866 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -55.131 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -35.445 tors. eta vs tors. theta energy: -59.077 Dist. restrs. and SS energy: -144.000 (S_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: 217 Temperature: 1.250000 Total energy: -818.912615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.912615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.112615 (E_RNA) where: Base-Base interactions energy: -433.181 where: short stacking energy: -191.070 Base-Backbone interact. energy: 1.639 local terms energy: -250.570736 where: bonds (distance) C4'-P energy: -53.879 bonds (distance) P-C4' energy: -52.499 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -44.858 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -746.672512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.672512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.872512 (E_RNA) where: Base-Base interactions energy: -391.790 where: short stacking energy: -166.549 Base-Backbone interact. energy: -1.196 local terms energy: -216.886419 where: bonds (distance) C4'-P energy: -51.709 bonds (distance) P-C4' energy: -53.570 flat angles C4'-P-C4' energy: -52.666 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -762.650029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.650029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.450029 (E_RNA) where: Base-Base interactions energy: -411.974 where: short stacking energy: -170.387 Base-Backbone interact. energy: -0.984 local terms energy: -216.491920 where: bonds (distance) C4'-P energy: -57.517 bonds (distance) P-C4' energy: -34.325 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: -133.200 (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: 218 Temperature: 0.900000 Total energy: -1076.405543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.405543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.405543 (E_RNA) where: Base-Base interactions energy: -616.585 where: short stacking energy: -270.802 Base-Backbone interact. energy: -0.994 local terms energy: -314.826550 where: bonds (distance) C4'-P energy: -62.028 bonds (distance) P-C4' energy: -53.565 flat angles C4'-P-C4' energy: -64.894 flat angles P-C4'-P energy: -51.811 tors. eta vs tors. theta energy: -82.529 Dist. restrs. and SS energy: -144.000 (S_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: 218 Temperature: 0.950000 Total energy: -1043.840923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.840923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.440923 (E_RNA) where: Base-Base interactions energy: -608.661 where: short stacking energy: -287.561 Base-Backbone interact. energy: -0.502 local terms energy: -294.277155 where: bonds (distance) C4'-P energy: -50.223 bonds (distance) P-C4' energy: -58.617 flat angles C4'-P-C4' energy: -64.136 flat angles P-C4'-P energy: -37.509 tors. eta vs tors. theta energy: -83.791 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1029.625982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.625982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.425982 (E_RNA) where: Base-Base interactions energy: -589.984 where: short stacking energy: -251.624 Base-Backbone interact. energy: -0.390 local terms energy: -297.051579 where: bonds (distance) C4'-P energy: -51.731 bonds (distance) P-C4' energy: -51.687 flat angles C4'-P-C4' energy: -59.844 flat angles P-C4'-P energy: -50.411 tors. eta vs tors. theta energy: -83.378 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -996.183787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.183787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.583787 (E_RNA) where: Base-Base interactions energy: -601.069 where: short stacking energy: -259.501 Base-Backbone interact. energy: -0.357 local terms energy: -256.157659 where: bonds (distance) C4'-P energy: -57.992 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -52.066 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -73.015 Dist. restrs. and SS energy: -138.600 (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: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -922.384873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.384873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.384873 (E_RNA) where: Base-Base interactions energy: -509.444 where: short stacking energy: -226.229 Base-Backbone interact. energy: -0.706 local terms energy: -268.235176 where: bonds (distance) C4'-P energy: -52.220 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -59.575 flat angles P-C4'-P energy: -41.347 tors. eta vs tors. theta energy: -66.948 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -863.684462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.684462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.284462 (E_RNA) where: Base-Base interactions energy: -488.390 where: short stacking energy: -226.575 Base-Backbone interact. energy: -1.234 local terms energy: -233.660512 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -46.520 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -57.959 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -834.774057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.774057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.574057 (E_RNA) where: Base-Base interactions energy: -448.024 where: short stacking energy: -190.897 Base-Backbone interact. energy: -1.657 local terms energy: -242.893641 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -53.238 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -58.714 Dist. restrs. and SS energy: -142.200 (S_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: 218 Temperature: 1.250000 Total energy: -807.308405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.308405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.708405 (E_RNA) where: Base-Base interactions energy: -443.412 where: short stacking energy: -195.467 Base-Backbone interact. energy: 0.271 local terms energy: -225.566712 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -764.359776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.359776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.759776 (E_RNA) where: Base-Base interactions energy: -415.175 where: short stacking energy: -168.414 Base-Backbone interact. energy: -0.903 local terms energy: -209.681923 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -745.063614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.063614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.863614 (E_RNA) where: Base-Base interactions energy: -399.566 where: short stacking energy: -154.964 Base-Backbone interact. energy: -1.922 local terms energy: -201.375618 where: bonds (distance) C4'-P energy: -50.062 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: -142.200 (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: 219 Temperature: 0.900000 Total energy: -1081.747447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.747447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.747447 (E_RNA) where: Base-Base interactions energy: -637.416 where: short stacking energy: -283.076 Base-Backbone interact. energy: -1.455 local terms energy: -298.876319 where: bonds (distance) C4'-P energy: -53.418 bonds (distance) P-C4' energy: -57.489 flat angles C4'-P-C4' energy: -69.286 flat angles P-C4'-P energy: -39.935 tors. eta vs tors. theta energy: -78.748 Dist. restrs. and SS energy: -144.000 (S_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: 219 Temperature: 0.950000 Total energy: -1025.450929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.450929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.450929 (E_RNA) where: Base-Base interactions energy: -605.625 where: short stacking energy: -261.624 Base-Backbone interact. energy: -0.450 local terms energy: -275.376017 where: bonds (distance) C4'-P energy: -49.701 bonds (distance) P-C4' energy: -60.375 flat angles C4'-P-C4' energy: -57.683 flat angles P-C4'-P energy: -38.211 tors. eta vs tors. theta energy: -69.406 Dist. restrs. and SS energy: -144.000 (S_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: 219 Temperature: 1.000000 Total energy: -1022.631543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.631543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.631543 (E_RNA) where: Base-Base interactions energy: -588.863 where: short stacking energy: -279.156 Base-Backbone interact. energy: -1.445 local terms energy: -288.323546 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -55.385 flat angles C4'-P-C4' energy: -65.488 flat angles P-C4'-P energy: -38.494 tors. eta vs tors. theta energy: -83.447 Dist. restrs. and SS energy: -144.000 (S_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: 219 Temperature: 1.050000 Total energy: -985.333681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.333681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.133681 (E_RNA) where: Base-Base interactions energy: -571.418 where: short stacking energy: -253.210 Base-Backbone interact. energy: -0.568 local terms energy: -271.147469 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -50.830 flat angles C4'-P-C4' energy: -59.893 flat angles P-C4'-P energy: -39.414 tors. eta vs tors. theta energy: -73.225 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -917.027392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.027392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.427392 (E_RNA) where: Base-Base interactions energy: -518.427 where: short stacking energy: -241.264 Base-Backbone interact. energy: -0.727 local terms energy: -259.273418 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -61.503 flat angles C4'-P-C4' energy: -58.864 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -64.044 Dist. restrs. and SS energy: -138.600 (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: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -857.476012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.476012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.076012 (E_RNA) where: Base-Base interactions energy: -463.541 where: short stacking energy: -203.799 Base-Backbone interact. energy: -0.612 local terms energy: -261.922726 where: bonds (distance) C4'-P energy: -46.666 bonds (distance) P-C4' energy: -57.686 flat angles C4'-P-C4' energy: -64.964 flat angles P-C4'-P energy: -41.263 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -862.252910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.252910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.052910 (E_RNA) where: Base-Base interactions energy: -476.891 where: short stacking energy: -203.812 Base-Backbone interact. energy: -0.151 local terms energy: -243.010289 where: bonds (distance) C4'-P energy: -51.881 bonds (distance) P-C4' energy: -46.186 flat angles C4'-P-C4' energy: -52.244 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -60.412 Dist. restrs. and SS energy: -142.200 (S_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: 219 Temperature: 1.250000 Total energy: -795.330982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.330982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.130982 (E_RNA) where: Base-Base interactions energy: -430.565 where: short stacking energy: -196.888 Base-Backbone interact. energy: -0.128 local terms energy: -222.437860 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -51.001 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -774.966965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.966965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.366965 (E_RNA) where: Base-Base interactions energy: -414.790 where: short stacking energy: -168.529 Base-Backbone interact. energy: -1.168 local terms energy: -220.409458 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -51.318 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -727.022198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.022198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.822198 (E_RNA) where: Base-Base interactions energy: -389.634 where: short stacking energy: -153.762 Base-Backbone interact. energy: -0.326 local terms energy: -194.862455 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: -142.200 (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: 220 Temperature: 0.900000 Total energy: -1081.927461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.927461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.727461 (E_RNA) where: Base-Base interactions energy: -629.717 where: short stacking energy: -287.277 Base-Backbone interact. energy: -0.400 local terms energy: -309.610549 where: bonds (distance) C4'-P energy: -58.285 bonds (distance) P-C4' energy: -65.313 flat angles C4'-P-C4' energy: -64.319 flat angles P-C4'-P energy: -39.900 tors. eta vs tors. theta energy: -81.794 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1031.373143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.373143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.173143 (E_RNA) where: Base-Base interactions energy: -584.386 where: short stacking energy: -262.167 Base-Backbone interact. energy: 0.793 local terms energy: -305.580112 where: bonds (distance) C4'-P energy: -61.416 bonds (distance) P-C4' energy: -60.352 flat angles C4'-P-C4' energy: -57.752 flat angles P-C4'-P energy: -46.212 tors. eta vs tors. theta energy: -79.848 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1018.464807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.464807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.264807 (E_RNA) where: Base-Base interactions energy: -593.456 where: short stacking energy: -263.675 Base-Backbone interact. energy: -1.051 local terms energy: -281.757439 where: bonds (distance) C4'-P energy: -51.715 bonds (distance) P-C4' energy: -55.373 flat angles C4'-P-C4' energy: -59.145 flat angles P-C4'-P energy: -42.688 tors. eta vs tors. theta energy: -72.836 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -973.676038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.676038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.676038 (E_RNA) where: Base-Base interactions energy: -564.565 where: short stacking energy: -233.139 Base-Backbone interact. energy: -0.277 local terms energy: -264.833852 where: bonds (distance) C4'-P energy: -52.080 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -67.302 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -65.832 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -928.020523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.020523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.820523 (E_RNA) where: Base-Base interactions energy: -530.532 where: short stacking energy: -246.894 Base-Backbone interact. energy: -0.722 local terms energy: -254.566441 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -56.286 flat angles P-C4'-P energy: -38.475 tors. eta vs tors. theta energy: -69.770 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -916.758569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.758569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.558569 (E_RNA) where: Base-Base interactions energy: -503.989 where: short stacking energy: -221.810 Base-Backbone interact. energy: -0.410 local terms energy: -270.159344 where: bonds (distance) C4'-P energy: -53.509 bonds (distance) P-C4' energy: -46.753 flat angles C4'-P-C4' energy: -58.409 flat angles P-C4'-P energy: -42.083 tors. eta vs tors. theta energy: -69.405 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -846.569629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.569629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.569629 (E_RNA) where: Base-Base interactions energy: -453.685 where: short stacking energy: -188.469 Base-Backbone interact. energy: -0.570 local terms energy: -248.313990 where: bonds (distance) C4'-P energy: -53.408 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -40.524 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: -144.000 (S_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: 220 Temperature: 1.250000 Total energy: -790.455048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.455048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.855048 (E_RNA) where: Base-Base interactions energy: -432.568 where: short stacking energy: -170.011 Base-Backbone interact. energy: 2.451 local terms energy: -221.738748 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -47.822 flat angles C4'-P-C4' energy: -51.203 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -43.797 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -766.091447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.091447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.491447 (E_RNA) where: Base-Base interactions energy: -422.263 where: short stacking energy: -177.404 Base-Backbone interact. energy: 2.661 local terms energy: -207.889581 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -50.633 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -744.210479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.210479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.410479 (E_RNA) where: Base-Base interactions energy: -406.344 where: short stacking energy: -171.208 Base-Backbone interact. energy: 2.273 local terms energy: -203.339434 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -47.160 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1082.441877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.441877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.241877 (E_RNA) where: Base-Base interactions energy: -634.381 where: short stacking energy: -285.947 Base-Backbone interact. energy: -1.812 local terms energy: -304.049218 where: bonds (distance) C4'-P energy: -60.181 bonds (distance) P-C4' energy: -55.663 flat angles C4'-P-C4' energy: -56.980 flat angles P-C4'-P energy: -47.357 tors. eta vs tors. theta energy: -83.868 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1033.302620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.302620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.102620 (E_RNA) where: Base-Base interactions energy: -589.324 where: short stacking energy: -275.631 Base-Backbone interact. energy: -0.466 local terms energy: -301.312943 where: bonds (distance) C4'-P energy: -48.256 bonds (distance) P-C4' energy: -62.318 flat angles C4'-P-C4' energy: -58.598 flat angles P-C4'-P energy: -53.772 tors. eta vs tors. theta energy: -78.368 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -998.146826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.146826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.946826 (E_RNA) where: Base-Base interactions energy: -586.974 where: short stacking energy: -255.699 Base-Backbone interact. energy: -0.579 local terms energy: -268.393794 where: bonds (distance) C4'-P energy: -61.603 bonds (distance) P-C4' energy: -56.320 flat angles C4'-P-C4' energy: -49.489 flat angles P-C4'-P energy: -39.579 tors. eta vs tors. theta energy: -61.402 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -974.765010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.765010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.565010 (E_RNA) where: Base-Base interactions energy: -563.940 where: short stacking energy: -256.362 Base-Backbone interact. energy: -0.571 local terms energy: -277.053774 where: bonds (distance) C4'-P energy: -48.027 bonds (distance) P-C4' energy: -59.495 flat angles C4'-P-C4' energy: -56.778 flat angles P-C4'-P energy: -39.386 tors. eta vs tors. theta energy: -73.368 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -923.614876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.614876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.214876 (E_RNA) where: Base-Base interactions energy: -517.032 where: short stacking energy: -227.660 Base-Backbone interact. energy: -1.015 local terms energy: -265.167809 where: bonds (distance) C4'-P energy: -48.699 bonds (distance) P-C4' energy: -52.085 flat angles C4'-P-C4' energy: -62.217 flat angles P-C4'-P energy: -39.053 tors. eta vs tors. theta energy: -63.114 Dist. restrs. and SS energy: -140.400 (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: 221 Temperature: 1.150000 Total energy: -853.480723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.480723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.880723 (E_RNA) where: Base-Base interactions energy: -456.788 where: short stacking energy: -201.715 Base-Backbone interact. energy: 0.086 local terms energy: -258.178475 where: bonds (distance) C4'-P energy: -50.837 bonds (distance) P-C4' energy: -53.016 flat angles C4'-P-C4' energy: -59.401 flat angles P-C4'-P energy: -36.790 tors. eta vs tors. theta energy: -58.134 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -838.756039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.756039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.156039 (E_RNA) where: Base-Base interactions energy: -457.378 where: short stacking energy: -189.327 Base-Backbone interact. energy: -0.457 local terms energy: -242.320994 where: bonds (distance) C4'-P energy: -49.282 bonds (distance) P-C4' energy: -59.462 flat angles C4'-P-C4' energy: -60.836 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: -138.600 (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: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -818.182635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.182635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.582635 (E_RNA) where: Base-Base interactions energy: -428.866 where: short stacking energy: -179.657 Base-Backbone interact. energy: -0.457 local terms energy: -250.259918 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -58.227 flat angles C4'-P-C4' energy: -55.141 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -787.663276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.663276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.263276 (E_RNA) where: Base-Base interactions energy: -428.173 where: short stacking energy: -186.865 Base-Backbone interact. energy: -0.913 local terms energy: -218.177048 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -56.276 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -757.994915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.994915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.394915 (E_RNA) where: Base-Base interactions energy: -395.549 where: short stacking energy: -169.116 Base-Backbone interact. energy: -0.122 local terms energy: -223.724073 where: bonds (distance) C4'-P energy: -47.896 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1065.181665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.181665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.181665 (E_RNA) where: Base-Base interactions energy: -621.472 where: short stacking energy: -285.762 Base-Backbone interact. energy: -1.013 local terms energy: -298.697483 where: bonds (distance) C4'-P energy: -63.762 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -64.346 flat angles P-C4'-P energy: -40.800 tors. eta vs tors. theta energy: -83.856 Dist. restrs. and SS energy: -144.000 (S_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: 222 Temperature: 0.950000 Total energy: -1045.249596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.249596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.649596 (E_RNA) where: Base-Base interactions energy: -611.730 where: short stacking energy: -279.738 Base-Backbone interact. energy: -0.237 local terms energy: -294.683127 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -57.121 flat angles C4'-P-C4' energy: -60.934 flat angles P-C4'-P energy: -43.481 tors. eta vs tors. theta energy: -92.026 Dist. restrs. and SS energy: -138.600 (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: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1011.229445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.229445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.229445 (E_RNA) where: Base-Base interactions energy: -579.598 where: short stacking energy: -254.816 Base-Backbone interact. energy: -1.205 local terms energy: -286.426188 where: bonds (distance) C4'-P energy: -56.401 bonds (distance) P-C4' energy: -56.089 flat angles C4'-P-C4' energy: -65.302 flat angles P-C4'-P energy: -37.315 tors. eta vs tors. theta energy: -71.318 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -990.906160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.906160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.706160 (E_RNA) where: Base-Base interactions energy: -566.746 where: short stacking energy: -255.229 Base-Backbone interact. energy: -0.117 local terms energy: -281.843426 where: bonds (distance) C4'-P energy: -50.975 bonds (distance) P-C4' energy: -54.877 flat angles C4'-P-C4' energy: -57.996 flat angles P-C4'-P energy: -37.841 tors. eta vs tors. theta energy: -80.154 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -891.709390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.709390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.309390 (E_RNA) where: Base-Base interactions energy: -505.819 where: short stacking energy: -217.715 Base-Backbone interact. energy: -0.991 local terms energy: -244.499785 where: bonds (distance) C4'-P energy: -50.088 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -65.981 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -902.647343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.647343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.647343 (E_RNA) where: Base-Base interactions energy: -513.473 where: short stacking energy: -210.135 Base-Backbone interact. energy: 0.210 local terms energy: -245.385021 where: bonds (distance) C4'-P energy: -49.543 bonds (distance) P-C4' energy: -48.407 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -39.600 tors. eta vs tors. theta energy: -58.744 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -843.207336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.207336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.807336 (E_RNA) where: Base-Base interactions energy: -457.290 where: short stacking energy: -207.136 Base-Backbone interact. energy: 1.012 local terms energy: -246.529440 where: bonds (distance) C4'-P energy: -50.486 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -58.079 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -60.994 Dist. restrs. and SS energy: -140.400 (S_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: 222 Temperature: 1.250000 Total energy: -844.363016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.363016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.363016 (E_RNA) where: Base-Base interactions energy: -465.593 where: short stacking energy: -211.133 Base-Backbone interact. energy: 1.489 local terms energy: -236.259149 where: bonds (distance) C4'-P energy: -46.169 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -51.718 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -58.629 Dist. restrs. and SS energy: -144.000 (S_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: 222 Temperature: 1.300000 Total energy: -800.147985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.147985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.147985 (E_RNA) where: Base-Base interactions energy: -432.704 where: short stacking energy: -190.213 Base-Backbone interact. energy: -0.993 local terms energy: -222.450347 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -46.847 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -734.183316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.183316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.583316 (E_RNA) where: Base-Base interactions energy: -403.318 where: short stacking energy: -171.037 Base-Backbone interact. energy: -0.688 local terms energy: -191.577710 where: bonds (distance) C4'-P energy: -50.592 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -55.016 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1085.933720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.933720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.733720 (E_RNA) where: Base-Base interactions energy: -632.814 where: short stacking energy: -295.631 Base-Backbone interact. energy: -0.208 local terms energy: -310.711140 where: bonds (distance) C4'-P energy: -60.314 bonds (distance) P-C4' energy: -55.391 flat angles C4'-P-C4' energy: -68.583 flat angles P-C4'-P energy: -40.973 tors. eta vs tors. theta energy: -85.450 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1035.830770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.830770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.630770 (E_RNA) where: Base-Base interactions energy: -608.685 where: short stacking energy: -264.384 Base-Backbone interact. energy: -1.867 local terms energy: -283.079389 where: bonds (distance) C4'-P energy: -53.576 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -59.828 flat angles P-C4'-P energy: -39.013 tors. eta vs tors. theta energy: -81.601 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1020.540800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.540800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.940800 (E_RNA) where: Base-Base interactions energy: -602.209 where: short stacking energy: -259.255 Base-Backbone interact. energy: 2.138 local terms energy: -281.870574 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -51.552 flat angles C4'-P-C4' energy: -65.366 flat angles P-C4'-P energy: -44.216 tors. eta vs tors. theta energy: -73.253 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -990.025216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.025216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.425216 (E_RNA) where: Base-Base interactions energy: -572.118 where: short stacking energy: -274.474 Base-Backbone interact. energy: 1.978 local terms energy: -281.285468 where: bonds (distance) C4'-P energy: -50.323 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -62.280 flat angles P-C4'-P energy: -40.440 tors. eta vs tors. theta energy: -79.531 Dist. restrs. and SS energy: -138.600 (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: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -945.843897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.843897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.443897 (E_RNA) where: Base-Base interactions energy: -538.929 where: short stacking energy: -259.722 Base-Backbone interact. energy: 0.553 local terms energy: -267.067739 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -57.059 flat angles C4'-P-C4' energy: -61.856 flat angles P-C4'-P energy: -42.990 tors. eta vs tors. theta energy: -72.869 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -896.851458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.851458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.251458 (E_RNA) where: Base-Base interactions energy: -510.594 where: short stacking energy: -228.535 Base-Backbone interact. energy: 0.561 local terms energy: -248.218261 where: bonds (distance) C4'-P energy: -49.506 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -54.840 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -58.451 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -832.141515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.141515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.741515 (E_RNA) where: Base-Base interactions energy: -461.013 where: short stacking energy: -189.012 Base-Backbone interact. energy: -1.734 local terms energy: -228.994666 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -58.520 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: -140.400 (S_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: 223 Temperature: 1.250000 Total energy: -833.159992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.159992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.759992 (E_RNA) where: Base-Base interactions energy: -463.755 where: short stacking energy: -192.458 Base-Backbone interact. energy: 0.213 local terms energy: -229.218668 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -54.575 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -61.064 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -768.057088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.057088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.857088 (E_RNA) where: Base-Base interactions energy: -409.543 where: short stacking energy: -166.170 Base-Backbone interact. energy: 0.435 local terms energy: -216.749286 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -49.233 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -750.079684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.079684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.279684 (E_RNA) where: Base-Base interactions energy: -402.500 where: short stacking energy: -177.098 Base-Backbone interact. energy: 0.825 local terms energy: -211.604754 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -55.433 flat angles P-C4'-P energy: -40.095 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1059.865815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.865815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.865815 (E_RNA) where: Base-Base interactions energy: -615.072 where: short stacking energy: -282.508 Base-Backbone interact. energy: -0.625 local terms energy: -300.168461 where: bonds (distance) C4'-P energy: -58.447 bonds (distance) P-C4' energy: -56.030 flat angles C4'-P-C4' energy: -62.677 flat angles P-C4'-P energy: -41.340 tors. eta vs tors. theta energy: -81.675 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1036.739488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.739488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.739488 (E_RNA) where: Base-Base interactions energy: -592.711 where: short stacking energy: -258.775 Base-Backbone interact. energy: -0.592 local terms energy: -299.436235 where: bonds (distance) C4'-P energy: -51.467 bonds (distance) P-C4' energy: -60.232 flat angles C4'-P-C4' energy: -67.456 flat angles P-C4'-P energy: -45.667 tors. eta vs tors. theta energy: -74.614 Dist. restrs. and SS energy: -144.000 (S_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: 224 Temperature: 1.000000 Total energy: -1006.214784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.214784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.014784 (E_RNA) where: Base-Base interactions energy: -591.192 where: short stacking energy: -249.964 Base-Backbone interact. energy: 3.587 local terms energy: -276.408865 where: bonds (distance) C4'-P energy: -55.579 bonds (distance) P-C4' energy: -47.761 flat angles C4'-P-C4' energy: -59.495 flat angles P-C4'-P energy: -40.932 tors. eta vs tors. theta energy: -72.640 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1014.408241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.408241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.208241 (E_RNA) where: Base-Base interactions energy: -595.159 where: short stacking energy: -249.310 Base-Backbone interact. energy: -0.851 local terms energy: -276.198313 where: bonds (distance) C4'-P energy: -51.639 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -60.897 flat angles P-C4'-P energy: -40.474 tors. eta vs tors. theta energy: -73.957 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -931.332241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.332241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.332241 (E_RNA) where: Base-Base interactions energy: -519.938 where: short stacking energy: -242.199 Base-Backbone interact. energy: -1.009 local terms energy: -266.385509 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -65.644 flat angles P-C4'-P energy: -39.783 tors. eta vs tors. theta energy: -73.956 Dist. restrs. and SS energy: -144.000 (S_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: 224 Temperature: 1.150000 Total energy: -863.890194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.890194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.690194 (E_RNA) where: Base-Base interactions energy: -487.427 where: short stacking energy: -203.182 Base-Backbone interact. energy: -1.551 local terms energy: -232.711609 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -51.635 flat angles C4'-P-C4' energy: -56.203 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -56.993 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -817.846631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.846631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.446631 (E_RNA) where: Base-Base interactions energy: -455.250 where: short stacking energy: -191.015 Base-Backbone interact. energy: 0.368 local terms energy: -222.564891 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -53.501 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -53.621 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -791.071033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.071033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.871033 (E_RNA) where: Base-Base interactions energy: -429.741 where: short stacking energy: -174.423 Base-Backbone interact. energy: -2.008 local terms energy: -226.121638 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -58.078 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -787.947288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.947288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.147288 (E_RNA) where: Base-Base interactions energy: -449.758 where: short stacking energy: -188.942 Base-Backbone interact. energy: 1.352 local terms energy: -202.741481 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -735.661322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.661322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.661322 (E_RNA) where: Base-Base interactions energy: -404.128 where: short stacking energy: -165.628 Base-Backbone interact. energy: 4.537 local terms energy: -192.070491 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -36.047 flat angles C4'-P-C4' energy: -47.926 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: -144.000 (S_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: 225 Temperature: 0.900000 Total energy: -1040.858426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.858426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.858426 (E_RNA) where: Base-Base interactions energy: -595.594 where: short stacking energy: -271.875 Base-Backbone interact. energy: -1.165 local terms energy: -300.099178 where: bonds (distance) C4'-P energy: -51.248 bonds (distance) P-C4' energy: -57.992 flat angles C4'-P-C4' energy: -57.648 flat angles P-C4'-P energy: -51.332 tors. eta vs tors. theta energy: -81.879 Dist. restrs. and SS energy: -144.000 (S_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: 225 Temperature: 0.950000 Total energy: -1053.550936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.550936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.550936 (E_RNA) where: Base-Base interactions energy: -594.547 where: short stacking energy: -273.184 Base-Backbone interact. energy: 1.951 local terms energy: -316.954738 where: bonds (distance) C4'-P energy: -59.666 bonds (distance) P-C4' energy: -63.258 flat angles C4'-P-C4' energy: -65.229 flat angles P-C4'-P energy: -39.984 tors. eta vs tors. theta energy: -88.818 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1029.094032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.094032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.094032 (E_RNA) where: Base-Base interactions energy: -603.953 where: short stacking energy: -268.298 Base-Backbone interact. energy: -0.764 local terms energy: -280.377761 where: bonds (distance) C4'-P energy: -49.545 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -58.513 flat angles P-C4'-P energy: -46.786 tors. eta vs tors. theta energy: -76.252 Dist. restrs. and SS energy: -144.000 (S_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: 225 Temperature: 1.050000 Total energy: -996.144049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.144049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.544049 (E_RNA) where: Base-Base interactions energy: -594.356 where: short stacking energy: -264.819 Base-Backbone interact. energy: -0.600 local terms energy: -262.587219 where: bonds (distance) C4'-P energy: -47.014 bonds (distance) P-C4' energy: -53.138 flat angles C4'-P-C4' energy: -56.715 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -69.697 Dist. restrs. and SS energy: -138.600 (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: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -916.484967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.484967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.284967 (E_RNA) where: Base-Base interactions energy: -495.244 where: short stacking energy: -202.470 Base-Backbone interact. energy: -0.323 local terms energy: -278.717153 where: bonds (distance) C4'-P energy: -58.962 bonds (distance) P-C4' energy: -59.143 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -40.552 tors. eta vs tors. theta energy: -64.671 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -911.868568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.868568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.268568 (E_RNA) where: Base-Base interactions energy: -503.704 where: short stacking energy: -212.102 Base-Backbone interact. energy: 2.134 local terms energy: -271.697999 where: bonds (distance) C4'-P energy: -54.729 bonds (distance) P-C4' energy: -51.954 flat angles C4'-P-C4' energy: -61.670 flat angles P-C4'-P energy: -40.596 tors. eta vs tors. theta energy: -62.748 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -818.827570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.827570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.427570 (E_RNA) where: Base-Base interactions energy: -432.820 where: short stacking energy: -199.062 Base-Backbone interact. energy: 0.101 local terms energy: -245.708207 where: bonds (distance) C4'-P energy: -54.118 bonds (distance) P-C4' energy: -52.394 flat angles C4'-P-C4' energy: -54.343 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -830.832272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.832272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.432272 (E_RNA) where: Base-Base interactions energy: -471.668 where: short stacking energy: -191.895 Base-Backbone interact. energy: -0.006 local terms energy: -218.758493 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -53.458 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -55.229 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -746.577016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.577016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.977016 (E_RNA) where: Base-Base interactions energy: -396.397 where: short stacking energy: -154.333 Base-Backbone interact. energy: -0.785 local terms energy: -210.795205 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -54.113 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -39.943 tors. eta vs tors. theta energy: -29.573 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -725.886654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.886654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.086654 (E_RNA) where: Base-Base interactions energy: -367.598 where: short stacking energy: -149.079 Base-Backbone interact. energy: -0.116 local terms energy: -221.372866 where: bonds (distance) C4'-P energy: -48.298 bonds (distance) P-C4' energy: -63.739 flat angles C4'-P-C4' energy: -59.100 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -33.286 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1072.249155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.249155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.849155 (E_RNA) where: Base-Base interactions energy: -622.621 where: short stacking energy: -300.303 Base-Backbone interact. energy: -0.875 local terms energy: -308.353211 where: bonds (distance) C4'-P energy: -51.311 bonds (distance) P-C4' energy: -59.188 flat angles C4'-P-C4' energy: -69.770 flat angles P-C4'-P energy: -39.757 tors. eta vs tors. theta energy: -88.327 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1034.004059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.004059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.604059 (E_RNA) where: Base-Base interactions energy: -600.857 where: short stacking energy: -280.911 Base-Backbone interact. energy: 0.882 local terms energy: -293.629622 where: bonds (distance) C4'-P energy: -53.154 bonds (distance) P-C4' energy: -59.983 flat angles C4'-P-C4' energy: -61.738 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -77.757 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1020.167731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.167731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.767731 (E_RNA) where: Base-Base interactions energy: -596.564 where: short stacking energy: -255.702 Base-Backbone interact. energy: -0.458 local terms energy: -282.745914 where: bonds (distance) C4'-P energy: -56.371 bonds (distance) P-C4' energy: -59.177 flat angles C4'-P-C4' energy: -52.609 flat angles P-C4'-P energy: -41.772 tors. eta vs tors. theta energy: -72.817 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -987.454895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.454895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.854895 (E_RNA) where: Base-Base interactions energy: -580.502 where: short stacking energy: -274.186 Base-Backbone interact. energy: 0.238 local terms energy: -268.591254 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -53.126 flat angles P-C4'-P energy: -45.453 tors. eta vs tors. theta energy: -78.788 Dist. restrs. and SS energy: -138.600 (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: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -915.000796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.000796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.600796 (E_RNA) where: Base-Base interactions energy: -504.175 where: short stacking energy: -221.650 Base-Backbone interact. energy: 0.951 local terms energy: -271.376673 where: bonds (distance) C4'-P energy: -58.359 bonds (distance) P-C4' energy: -55.762 flat angles C4'-P-C4' energy: -57.121 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -65.959 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -908.210493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.210493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.210493 (E_RNA) where: Base-Base interactions energy: -514.816 where: short stacking energy: -217.003 Base-Backbone interact. energy: 0.669 local terms energy: -250.063116 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -38.972 tors. eta vs tors. theta energy: -64.500 Dist. restrs. and SS energy: -144.000 (S_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: 226 Temperature: 1.200000 Total energy: -827.527232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.527232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.527232 (E_RNA) where: Base-Base interactions energy: -436.390 where: short stacking energy: -177.310 Base-Backbone interact. energy: -0.127 local terms energy: -247.009960 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -62.138 flat angles C4'-P-C4' energy: -47.022 flat angles P-C4'-P energy: -40.435 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -831.741777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.741777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.341777 (E_RNA) where: Base-Base interactions energy: -464.515 where: short stacking energy: -205.145 Base-Backbone interact. energy: -0.054 local terms energy: -226.773394 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -56.501 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -783.527471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.527471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.327471 (E_RNA) where: Base-Base interactions energy: -415.038 where: short stacking energy: -157.473 Base-Backbone interact. energy: -0.309 local terms energy: -225.980903 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -59.300 flat angles C4'-P-C4' energy: -54.694 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -34.923 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -756.279763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.279763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.879763 (E_RNA) where: Base-Base interactions energy: -404.137 where: short stacking energy: -164.192 Base-Backbone interact. energy: -0.713 local terms energy: -211.029262 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -54.423 flat angles C4'-P-C4' energy: -37.426 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1074.577735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.577735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.377735 (E_RNA) where: Base-Base interactions energy: -618.045 where: short stacking energy: -290.923 Base-Backbone interact. energy: -2.027 local terms energy: -312.305577 where: bonds (distance) C4'-P energy: -53.605 bonds (distance) P-C4' energy: -59.010 flat angles C4'-P-C4' energy: -68.067 flat angles P-C4'-P energy: -43.365 tors. eta vs tors. theta energy: -88.257 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1036.609617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.609617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.209617 (E_RNA) where: Base-Base interactions energy: -593.999 where: short stacking energy: -272.996 Base-Backbone interact. energy: -0.571 local terms energy: -301.639756 where: bonds (distance) C4'-P energy: -57.532 bonds (distance) P-C4' energy: -55.537 flat angles C4'-P-C4' energy: -65.492 flat angles P-C4'-P energy: -41.812 tors. eta vs tors. theta energy: -81.266 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1024.031731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.031731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.031731 (E_RNA) where: Base-Base interactions energy: -594.578 where: short stacking energy: -254.841 Base-Backbone interact. energy: -0.597 local terms energy: -284.856648 where: bonds (distance) C4'-P energy: -53.988 bonds (distance) P-C4' energy: -58.270 flat angles C4'-P-C4' energy: -59.570 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -78.370 Dist. restrs. and SS energy: -144.000 (S_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: -988.363567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.363567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.163567 (E_RNA) where: Base-Base interactions energy: -557.745 where: short stacking energy: -246.882 Base-Backbone interact. energy: -1.003 local terms energy: -287.415202 where: bonds (distance) C4'-P energy: -59.965 bonds (distance) P-C4' energy: -56.285 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -45.557 tors. eta vs tors. theta energy: -71.957 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -930.902183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.902183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.302183 (E_RNA) where: Base-Base interactions energy: -527.965 where: short stacking energy: -232.032 Base-Backbone interact. energy: 1.928 local terms energy: -266.265070 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -60.769 flat angles P-C4'-P energy: -41.988 tors. eta vs tors. theta energy: -68.383 Dist. restrs. and SS energy: -138.600 (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: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -900.118650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.118650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.718650 (E_RNA) where: Base-Base interactions energy: -500.280 where: short stacking energy: -220.418 Base-Backbone interact. energy: 0.586 local terms energy: -260.024859 where: bonds (distance) C4'-P energy: -51.015 bonds (distance) P-C4' energy: -51.979 flat angles C4'-P-C4' energy: -60.903 flat angles P-C4'-P energy: -36.648 tors. eta vs tors. theta energy: -59.479 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -812.498009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.498009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.298009 (E_RNA) where: Base-Base interactions energy: -436.444 where: short stacking energy: -183.669 Base-Backbone interact. energy: -0.089 local terms energy: -233.765099 where: bonds (distance) C4'-P energy: -50.005 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -40.820 tors. eta vs tors. theta energy: -41.894 Dist. restrs. and SS energy: -142.200 (S_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: 227 Temperature: 1.250000 Total energy: -814.753132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.753132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.953132 (E_RNA) where: Base-Base interactions energy: -476.961 where: short stacking energy: -182.597 Base-Backbone interact. energy: -0.811 local terms energy: -200.180801 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -47.333 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -42.833 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -768.768948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.768948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.768948 (E_RNA) where: Base-Base interactions energy: -417.660 where: short stacking energy: -170.082 Base-Backbone interact. energy: -0.292 local terms energy: -215.816231 where: bonds (distance) C4'-P energy: -50.877 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: -135.000 (S_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: 227 Temperature: 1.350000 Total energy: -723.637523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.637523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.237523 (E_RNA) where: Base-Base interactions energy: -377.791 where: short stacking energy: -167.919 Base-Backbone interact. energy: -0.610 local terms energy: -204.836430 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -29.910 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1077.367677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.367677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.367677 (E_RNA) where: Base-Base interactions energy: -619.290 where: short stacking energy: -276.723 Base-Backbone interact. energy: -1.312 local terms energy: -312.765400 where: bonds (distance) C4'-P energy: -57.704 bonds (distance) P-C4' energy: -61.329 flat angles C4'-P-C4' energy: -64.008 flat angles P-C4'-P energy: -52.384 tors. eta vs tors. theta energy: -77.341 Dist. restrs. and SS energy: -144.000 (S_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: 228 Temperature: 0.950000 Total energy: -1046.214253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.214253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.014253 (E_RNA) where: Base-Base interactions energy: -611.649 where: short stacking energy: -267.935 Base-Backbone interact. energy: 1.971 local terms energy: -294.336314 where: bonds (distance) C4'-P energy: -53.759 bonds (distance) P-C4' energy: -56.307 flat angles C4'-P-C4' energy: -64.132 flat angles P-C4'-P energy: -39.129 tors. eta vs tors. theta energy: -81.009 Dist. restrs. and SS energy: -142.200 (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: 228 Temperature: 1.000000 Total energy: -1003.095855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.095855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.895855 (E_RNA) where: Base-Base interactions energy: -576.594 where: short stacking energy: -252.373 Base-Backbone interact. energy: 0.388 local terms energy: -284.690050 where: bonds (distance) C4'-P energy: -51.489 bonds (distance) P-C4' energy: -58.543 flat angles C4'-P-C4' energy: -59.241 flat angles P-C4'-P energy: -41.909 tors. eta vs tors. theta energy: -73.508 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1027.940384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.940384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.740384 (E_RNA) where: Base-Base interactions energy: -594.516 where: short stacking energy: -263.789 Base-Backbone interact. energy: 1.238 local terms energy: -292.462319 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -66.307 flat angles P-C4'-P energy: -44.412 tors. eta vs tors. theta energy: -80.481 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -928.478388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.478388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.278388 (E_RNA) where: Base-Base interactions energy: -531.789 where: short stacking energy: -232.121 Base-Backbone interact. energy: 0.128 local terms energy: -254.618167 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -59.283 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -63.035 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -897.696944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.696944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.496944 (E_RNA) where: Base-Base interactions energy: -496.665 where: short stacking energy: -220.374 Base-Backbone interact. energy: -0.192 local terms energy: -258.639894 where: bonds (distance) C4'-P energy: -50.682 bonds (distance) P-C4' energy: -51.995 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: -62.093 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -816.805795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.805795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.405795 (E_RNA) where: Base-Base interactions energy: -445.674 where: short stacking energy: -188.411 Base-Backbone interact. energy: -1.012 local terms energy: -229.719580 where: bonds (distance) C4'-P energy: -52.255 bonds (distance) P-C4' energy: -63.436 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -806.620708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.620708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.220708 (E_RNA) where: Base-Base interactions energy: -431.527 where: short stacking energy: -185.159 Base-Backbone interact. energy: -0.276 local terms energy: -234.417542 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -54.163 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -821.440167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.440167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.840167 (E_RNA) where: Base-Base interactions energy: -449.799 where: short stacking energy: -191.672 Base-Backbone interact. energy: 1.315 local terms energy: -234.356610 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -60.784 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -734.352182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.352182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.152182 (E_RNA) where: Base-Base interactions energy: -412.138 where: short stacking energy: -172.694 Base-Backbone interact. energy: -1.918 local terms energy: -178.095609 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1066.531531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.531531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.331531 (E_RNA) where: Base-Base interactions energy: -613.977 where: short stacking energy: -279.895 Base-Backbone interact. energy: -0.197 local terms energy: -310.158193 where: bonds (distance) C4'-P energy: -63.391 bonds (distance) P-C4' energy: -55.313 flat angles C4'-P-C4' energy: -64.513 flat angles P-C4'-P energy: -46.260 tors. eta vs tors. theta energy: -80.682 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1058.351277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.351277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.151277 (E_RNA) where: Base-Base interactions energy: -607.747 where: short stacking energy: -261.443 Base-Backbone interact. energy: -1.445 local terms energy: -306.959435 where: bonds (distance) C4'-P energy: -54.641 bonds (distance) P-C4' energy: -54.531 flat angles C4'-P-C4' energy: -68.868 flat angles P-C4'-P energy: -49.486 tors. eta vs tors. theta energy: -79.434 Dist. restrs. and SS energy: -142.200 (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: 229 Temperature: 1.000000 Total energy: -1008.600989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.600989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.600989 (E_RNA) where: Base-Base interactions energy: -578.320 where: short stacking energy: -240.449 Base-Backbone interact. energy: -0.983 local terms energy: -285.298264 where: bonds (distance) C4'-P energy: -54.626 bonds (distance) P-C4' energy: -56.588 flat angles C4'-P-C4' energy: -59.815 flat angles P-C4'-P energy: -39.681 tors. eta vs tors. theta energy: -74.589 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1029.469034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.469034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.469034 (E_RNA) where: Base-Base interactions energy: -610.455 where: short stacking energy: -254.541 Base-Backbone interact. energy: -0.551 local terms energy: -274.463249 where: bonds (distance) C4'-P energy: -57.491 bonds (distance) P-C4' energy: -58.268 flat angles C4'-P-C4' energy: -55.337 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -74.076 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -912.280183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.280183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.080183 (E_RNA) where: Base-Base interactions energy: -498.601 where: short stacking energy: -210.451 Base-Backbone interact. energy: -0.435 local terms energy: -271.044104 where: bonds (distance) C4'-P energy: -52.472 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -59.504 flat angles P-C4'-P energy: -45.522 tors. eta vs tors. theta energy: -62.788 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -884.775312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.775312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.575312 (E_RNA) where: Base-Base interactions energy: -491.215 where: short stacking energy: -204.800 Base-Backbone interact. energy: -0.532 local terms energy: -250.827632 where: bonds (distance) C4'-P energy: -53.051 bonds (distance) P-C4' energy: -51.053 flat angles C4'-P-C4' energy: -48.075 flat angles P-C4'-P energy: -38.212 tors. eta vs tors. theta energy: -60.436 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -816.718884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.718884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.518884 (E_RNA) where: Base-Base interactions energy: -444.950 where: short stacking energy: -191.378 Base-Backbone interact. energy: -1.259 local terms energy: -228.310030 where: bonds (distance) C4'-P energy: -48.769 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -51.819 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: -142.200 (S_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: 229 Temperature: 1.250000 Total energy: -790.155062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.155062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.555062 (E_RNA) where: Base-Base interactions energy: -440.210 where: short stacking energy: -188.568 Base-Backbone interact. energy: 0.206 local terms energy: -211.550805 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -51.740 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -765.449219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.449219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.249219 (E_RNA) where: Base-Base interactions energy: -401.723 where: short stacking energy: -179.562 Base-Backbone interact. energy: -0.809 local terms energy: -220.717247 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -58.351 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -43.051 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -763.899874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.899874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.699874 (E_RNA) where: Base-Base interactions energy: -417.686 where: short stacking energy: -180.280 Base-Backbone interact. energy: -1.196 local terms energy: -211.817695 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -41.352 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1084.531857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.531857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.131857 (E_RNA) where: Base-Base interactions energy: -647.828 where: short stacking energy: -291.288 Base-Backbone interact. energy: -1.172 local terms energy: -295.131734 where: bonds (distance) C4'-P energy: -51.222 bonds (distance) P-C4' energy: -53.940 flat angles C4'-P-C4' energy: -63.332 flat angles P-C4'-P energy: -45.071 tors. eta vs tors. theta energy: -81.567 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1052.108254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.108254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.908254 (E_RNA) where: Base-Base interactions energy: -612.395 where: short stacking energy: -292.714 Base-Backbone interact. energy: 1.311 local terms energy: -298.823903 where: bonds (distance) C4'-P energy: -54.880 bonds (distance) P-C4' energy: -54.777 flat angles C4'-P-C4' energy: -59.648 flat angles P-C4'-P energy: -47.689 tors. eta vs tors. theta energy: -81.830 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1041.413135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.413135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.413135 (E_RNA) where: Base-Base interactions energy: -603.655 where: short stacking energy: -255.934 Base-Backbone interact. energy: -1.460 local terms energy: -292.297724 where: bonds (distance) C4'-P energy: -50.976 bonds (distance) P-C4' energy: -61.312 flat angles C4'-P-C4' energy: -66.371 flat angles P-C4'-P energy: -40.886 tors. eta vs tors. theta energy: -72.754 Dist. restrs. and SS energy: -144.000 (S_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: 230 Temperature: 1.050000 Total energy: -975.282001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.282001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.082001 (E_RNA) where: Base-Base interactions energy: -547.944 where: short stacking energy: -248.692 Base-Backbone interact. energy: -1.887 local terms energy: -283.251156 where: bonds (distance) C4'-P energy: -51.851 bonds (distance) P-C4' energy: -59.698 flat angles C4'-P-C4' energy: -62.597 flat angles P-C4'-P energy: -38.197 tors. eta vs tors. theta energy: -70.908 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -908.873919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.873919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.873919 (E_RNA) where: Base-Base interactions energy: -509.835 where: short stacking energy: -220.984 Base-Backbone interact. energy: -0.648 local terms energy: -254.391482 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -54.643 flat angles C4'-P-C4' energy: -55.172 flat angles P-C4'-P energy: -35.996 tors. eta vs tors. theta energy: -64.631 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -889.038178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.038178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.838178 (E_RNA) where: Base-Base interactions energy: -508.469 where: short stacking energy: -229.572 Base-Backbone interact. energy: -0.559 local terms energy: -237.809741 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -47.865 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -59.956 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -846.071849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.071849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.871849 (E_RNA) where: Base-Base interactions energy: -457.584 where: short stacking energy: -212.353 Base-Backbone interact. energy: -1.408 local terms energy: -244.880436 where: bonds (distance) C4'-P energy: -56.598 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -57.752 Dist. restrs. and SS energy: -142.200 (S_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: 230 Temperature: 1.250000 Total energy: -831.084403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.084403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.084403 (E_RNA) where: Base-Base interactions energy: -452.058 where: short stacking energy: -193.115 Base-Backbone interact. energy: -1.434 local terms energy: -233.592241 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -56.895 flat angles C4'-P-C4' energy: -51.967 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: -144.000 (S_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: 230 Temperature: 1.300000 Total energy: -741.540664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.540664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.940664 (E_RNA) where: Base-Base interactions energy: -392.716 where: short stacking energy: -159.958 Base-Backbone interact. energy: 0.738 local terms energy: -210.962608 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -52.657 flat angles P-C4'-P energy: -37.484 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -770.521702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.521702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.521702 (E_RNA) where: Base-Base interactions energy: -412.199 where: short stacking energy: -168.142 Base-Backbone interact. energy: 0.901 local terms energy: -215.223798 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: -144.000 (S_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: 231 Temperature: 0.900000 Total energy: -1080.876397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.876397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.876397 (E_RNA) where: Base-Base interactions energy: -614.892 where: short stacking energy: -272.324 Base-Backbone interact. energy: -1.597 local terms energy: -320.388285 where: bonds (distance) C4'-P energy: -57.568 bonds (distance) P-C4' energy: -60.823 flat angles C4'-P-C4' energy: -66.993 flat angles P-C4'-P energy: -47.732 tors. eta vs tors. theta energy: -87.273 Dist. restrs. and SS energy: -144.000 (S_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: 231 Temperature: 0.950000 Total energy: -1043.795430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.795430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.395430 (E_RNA) where: Base-Base interactions energy: -619.155 where: short stacking energy: -279.576 Base-Backbone interact. energy: -0.137 local terms energy: -284.103214 where: bonds (distance) C4'-P energy: -53.008 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -58.087 flat angles P-C4'-P energy: -47.345 tors. eta vs tors. theta energy: -74.582 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1030.641316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.641316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.441316 (E_RNA) where: Base-Base interactions energy: -611.442 where: short stacking energy: -253.982 Base-Backbone interact. energy: 1.542 local terms energy: -278.540916 where: bonds (distance) C4'-P energy: -59.832 bonds (distance) P-C4' energy: -57.478 flat angles C4'-P-C4' energy: -57.900 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -70.266 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -989.245470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.245470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.045470 (E_RNA) where: Base-Base interactions energy: -568.823 where: short stacking energy: -245.199 Base-Backbone interact. energy: -0.368 local terms energy: -277.854152 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -56.416 flat angles C4'-P-C4' energy: -58.463 flat angles P-C4'-P energy: -37.175 tors. eta vs tors. theta energy: -78.494 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -915.112693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.112693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.112693 (E_RNA) where: Base-Base interactions energy: -495.637 where: short stacking energy: -231.818 Base-Backbone interact. energy: -0.501 local terms energy: -274.974404 where: bonds (distance) C4'-P energy: -55.702 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -63.053 flat angles P-C4'-P energy: -43.643 tors. eta vs tors. theta energy: -68.016 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -929.962353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.962353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.762353 (E_RNA) where: Base-Base interactions energy: -530.338 where: short stacking energy: -225.118 Base-Backbone interact. energy: 3.632 local terms energy: -261.056539 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -49.449 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -40.072 tors. eta vs tors. theta energy: -72.813 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -882.621679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.621679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.621679 (E_RNA) where: Base-Base interactions energy: -491.368 where: short stacking energy: -193.751 Base-Backbone interact. energy: -1.583 local terms energy: -245.671526 where: bonds (distance) C4'-P energy: -52.416 bonds (distance) P-C4' energy: -47.443 flat angles C4'-P-C4' energy: -57.784 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -53.840 Dist. restrs. and SS energy: -144.000 (S_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: 231 Temperature: 1.250000 Total energy: -784.439638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.439638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.239638 (E_RNA) where: Base-Base interactions energy: -422.484 where: short stacking energy: -170.723 Base-Backbone interact. energy: -1.941 local terms energy: -217.814981 where: bonds (distance) C4'-P energy: -39.648 bonds (distance) P-C4' energy: -53.321 flat angles C4'-P-C4' energy: -52.583 flat angles P-C4'-P energy: -38.947 tors. eta vs tors. theta energy: -33.315 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -773.421380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.421380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.421380 (E_RNA) where: Base-Base interactions energy: -409.646 where: short stacking energy: -175.245 Base-Backbone interact. energy: -1.527 local terms energy: -227.247745 where: bonds (distance) C4'-P energy: -46.284 bonds (distance) P-C4' energy: -46.672 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -38.802 tors. eta vs tors. theta energy: -43.622 Dist. restrs. and SS energy: -135.000 (S_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: -767.630018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.630018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.230018 (E_RNA) where: Base-Base interactions energy: -421.453 where: short stacking energy: -162.441 Base-Backbone interact. energy: -0.666 local terms energy: -205.110282 where: bonds (distance) C4'-P energy: -51.359 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -53.423 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -44.678 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1057.848843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.848843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.648843 (E_RNA) where: Base-Base interactions energy: -608.541 where: short stacking energy: -264.041 Base-Backbone interact. energy: -0.319 local terms energy: -306.788838 where: bonds (distance) C4'-P energy: -54.056 bonds (distance) P-C4' energy: -62.697 flat angles C4'-P-C4' energy: -61.918 flat angles P-C4'-P energy: -44.482 tors. eta vs tors. theta energy: -83.635 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1078.835142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.835142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.835142 (E_RNA) where: Base-Base interactions energy: -615.746 where: short stacking energy: -291.021 Base-Backbone interact. energy: -1.274 local terms energy: -317.815066 where: bonds (distance) C4'-P energy: -59.597 bonds (distance) P-C4' energy: -59.027 flat angles C4'-P-C4' energy: -61.546 flat angles P-C4'-P energy: -47.330 tors. eta vs tors. theta energy: -90.316 Dist. restrs. and SS energy: -144.000 (S_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: 232 Temperature: 1.000000 Total energy: -1038.826893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.826893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.826893 (E_RNA) where: Base-Base interactions energy: -626.692 where: short stacking energy: -270.044 Base-Backbone interact. energy: 0.760 local terms energy: -268.894984 where: bonds (distance) C4'-P energy: -50.052 bonds (distance) P-C4' energy: -49.999 flat angles C4'-P-C4' energy: -56.002 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -77.379 Dist. restrs. and SS energy: -144.000 (S_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: 232 Temperature: 1.050000 Total energy: -1000.635945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.635945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.435945 (E_RNA) where: Base-Base interactions energy: -577.534 where: short stacking energy: -239.621 Base-Backbone interact. energy: -1.248 local terms energy: -279.653605 where: bonds (distance) C4'-P energy: -55.692 bonds (distance) P-C4' energy: -54.687 flat angles C4'-P-C4' energy: -56.632 flat angles P-C4'-P energy: -40.613 tors. eta vs tors. theta energy: -72.030 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -931.173876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.173876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.973876 (E_RNA) where: Base-Base interactions energy: -515.630 where: short stacking energy: -231.027 Base-Backbone interact. energy: -0.996 local terms energy: -272.347855 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -62.053 flat angles P-C4'-P energy: -43.171 tors. eta vs tors. theta energy: -70.634 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -900.574524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.574524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.374524 (E_RNA) where: Base-Base interactions energy: -502.783 where: short stacking energy: -225.025 Base-Backbone interact. energy: 0.214 local terms energy: -255.805961 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -48.916 flat angles C4'-P-C4' energy: -54.538 flat angles P-C4'-P energy: -41.305 tors. eta vs tors. theta energy: -63.259 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -821.190449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.190449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.790449 (E_RNA) where: Base-Base interactions energy: -452.937 where: short stacking energy: -183.095 Base-Backbone interact. energy: 0.309 local terms energy: -228.162540 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -53.678 flat angles C4'-P-C4' energy: -53.111 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -54.274 Dist. restrs. and SS energy: -140.400 (S_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: 232 Temperature: 1.250000 Total energy: -800.844708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.844708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.844708 (E_RNA) where: Base-Base interactions energy: -435.155 where: short stacking energy: -177.547 Base-Backbone interact. energy: -0.899 local terms energy: -220.790654 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -52.219 flat angles C4'-P-C4' energy: -50.612 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: -144.000 (S_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: 232 Temperature: 1.300000 Total energy: -785.179045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.179045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.979045 (E_RNA) where: Base-Base interactions energy: -412.622 where: short stacking energy: -176.301 Base-Backbone interact. energy: -1.089 local terms energy: -229.267957 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -54.872 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -58.518 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -739.806719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.806719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.606719 (E_RNA) where: Base-Base interactions energy: -398.145 where: short stacking energy: -168.102 Base-Backbone interact. energy: 4.092 local terms energy: -203.553833 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -55.110 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1061.768380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.768380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.568380 (E_RNA) where: Base-Base interactions energy: -617.974 where: short stacking energy: -281.272 Base-Backbone interact. energy: -0.798 local terms energy: -300.796249 where: bonds (distance) C4'-P energy: -56.422 bonds (distance) P-C4' energy: -55.259 flat angles C4'-P-C4' energy: -64.933 flat angles P-C4'-P energy: -44.308 tors. eta vs tors. theta energy: -79.876 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1060.025831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.025831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.625831 (E_RNA) where: Base-Base interactions energy: -610.572 where: short stacking energy: -282.264 Base-Backbone interact. energy: -0.574 local terms energy: -308.479844 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -63.820 flat angles C4'-P-C4' energy: -64.456 flat angles P-C4'-P energy: -45.794 tors. eta vs tors. theta energy: -86.634 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1034.843367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.843367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.843367 (E_RNA) where: Base-Base interactions energy: -605.441 where: short stacking energy: -266.182 Base-Backbone interact. energy: 0.764 local terms energy: -286.166984 where: bonds (distance) C4'-P energy: -47.482 bonds (distance) P-C4' energy: -60.127 flat angles C4'-P-C4' energy: -56.164 flat angles P-C4'-P energy: -40.295 tors. eta vs tors. theta energy: -82.099 Dist. restrs. and SS energy: -144.000 (S_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: 233 Temperature: 1.050000 Total energy: -1008.523966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.523966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.323966 (E_RNA) where: Base-Base interactions energy: -584.293 where: short stacking energy: -273.286 Base-Backbone interact. energy: 0.258 local terms energy: -282.289638 where: bonds (distance) C4'-P energy: -49.470 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -64.285 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -82.958 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -929.177094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.177094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.177094 (E_RNA) where: Base-Base interactions energy: -515.319 where: short stacking energy: -234.733 Base-Backbone interact. energy: 0.550 local terms energy: -270.407851 where: bonds (distance) C4'-P energy: -50.947 bonds (distance) P-C4' energy: -58.694 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -73.215 Dist. restrs. and SS energy: -144.000 (S_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: 233 Temperature: 1.150000 Total energy: -920.569260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.569260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.569260 (E_RNA) where: Base-Base interactions energy: -524.637 where: short stacking energy: -225.948 Base-Backbone interact. energy: 1.729 local terms energy: -253.660552 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -62.221 flat angles C4'-P-C4' energy: -52.785 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -65.650 Dist. restrs. and SS energy: -144.000 (S_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: 233 Temperature: 1.200000 Total energy: -856.356531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.356531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.956531 (E_RNA) where: Base-Base interactions energy: -469.478 where: short stacking energy: -197.054 Base-Backbone interact. energy: -1.373 local terms energy: -245.105414 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -56.139 flat angles C4'-P-C4' energy: -56.899 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -61.298 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -790.165953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.165953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.165953 (E_RNA) where: Base-Base interactions energy: -423.090 where: short stacking energy: -190.903 Base-Backbone interact. energy: 1.265 local terms energy: -224.341142 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -36.100 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: -144.000 (S_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: 233 Temperature: 1.300000 Total energy: -766.160323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.160323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.560323 (E_RNA) where: Base-Base interactions energy: -419.543 where: short stacking energy: -178.369 Base-Backbone interact. energy: -0.377 local terms energy: -207.639702 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -50.049 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -762.783031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.783031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.583031 (E_RNA) where: Base-Base interactions energy: -421.473 where: short stacking energy: -176.270 Base-Backbone interact. energy: 0.020 local terms energy: -199.129678 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -41.668 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -44.063 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1052.783379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.783379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.783379 (E_RNA) where: Base-Base interactions energy: -595.316 where: short stacking energy: -281.757 Base-Backbone interact. energy: -0.483 local terms energy: -312.984866 where: bonds (distance) C4'-P energy: -53.406 bonds (distance) P-C4' energy: -61.717 flat angles C4'-P-C4' energy: -63.111 flat angles P-C4'-P energy: -47.607 tors. eta vs tors. theta energy: -87.143 Dist. restrs. and SS energy: -144.000 (S_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: 234 Temperature: 0.950000 Total energy: -1034.699233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.699233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.299233 (E_RNA) where: Base-Base interactions energy: -599.621 where: short stacking energy: -271.464 Base-Backbone interact. energy: -1.077 local terms energy: -293.601566 where: bonds (distance) C4'-P energy: -56.736 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -62.799 flat angles P-C4'-P energy: -41.557 tors. eta vs tors. theta energy: -82.607 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1007.435378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.435378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.435378 (E_RNA) where: Base-Base interactions energy: -570.634 where: short stacking energy: -255.871 Base-Backbone interact. energy: -0.498 local terms energy: -292.303736 where: bonds (distance) C4'-P energy: -52.771 bonds (distance) P-C4' energy: -50.168 flat angles C4'-P-C4' energy: -61.644 flat angles P-C4'-P energy: -51.976 tors. eta vs tors. theta energy: -75.745 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1018.803021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.803021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.603021 (E_RNA) where: Base-Base interactions energy: -593.240 where: short stacking energy: -258.591 Base-Backbone interact. energy: 0.442 local terms energy: -283.804667 where: bonds (distance) C4'-P energy: -48.398 bonds (distance) P-C4' energy: -62.076 flat angles C4'-P-C4' energy: -62.188 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -77.481 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -911.559883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.559883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.959883 (E_RNA) where: Base-Base interactions energy: -509.515 where: short stacking energy: -226.910 Base-Backbone interact. energy: -0.056 local terms energy: -263.389115 where: bonds (distance) C4'-P energy: -48.006 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -61.817 flat angles P-C4'-P energy: -38.675 tors. eta vs tors. theta energy: -65.380 Dist. restrs. and SS energy: -138.600 (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: 234 Temperature: 1.150000 Total energy: -936.410578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.410578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.010578 (E_RNA) where: Base-Base interactions energy: -530.647 where: short stacking energy: -240.793 Base-Backbone interact. energy: -1.055 local terms energy: -264.307783 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -59.185 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -81.155 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -819.814972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.814972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.214972 (E_RNA) where: Base-Base interactions energy: -459.546 where: short stacking energy: -190.542 Base-Backbone interact. energy: -0.803 local terms energy: -220.866294 where: bonds (distance) C4'-P energy: -49.927 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -53.886 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -41.635 Dist. restrs. and SS energy: -138.600 (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: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -848.239207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.239207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.639207 (E_RNA) where: Base-Base interactions energy: -467.132 where: short stacking energy: -205.307 Base-Backbone interact. energy: -0.881 local terms energy: -241.626007 where: bonds (distance) C4'-P energy: -50.484 bonds (distance) P-C4' energy: -49.308 flat angles C4'-P-C4' energy: -58.558 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -61.614 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -770.861420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.861420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.461420 (E_RNA) where: Base-Base interactions energy: -405.743 where: short stacking energy: -180.950 Base-Backbone interact. energy: 0.509 local terms energy: -225.227485 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -57.017 flat angles C4'-P-C4' energy: -49.422 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: -140.400 (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: 234 Temperature: 1.350000 Total energy: -785.510233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.510233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.710233 (E_RNA) where: Base-Base interactions energy: -427.790 where: short stacking energy: -192.283 Base-Backbone interact. energy: 3.957 local terms energy: -224.876982 where: bonds (distance) C4'-P energy: -47.394 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -54.288 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1054.249049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.249049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.049049 (E_RNA) where: Base-Base interactions energy: -615.466 where: short stacking energy: -282.076 Base-Backbone interact. energy: -0.467 local terms energy: -296.116880 where: bonds (distance) C4'-P energy: -51.800 bonds (distance) P-C4' energy: -54.089 flat angles C4'-P-C4' energy: -62.034 flat angles P-C4'-P energy: -43.833 tors. eta vs tors. theta energy: -84.360 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1027.561981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.561981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.561981 (E_RNA) where: Base-Base interactions energy: -602.449 where: short stacking energy: -259.314 Base-Backbone interact. energy: -1.056 local terms energy: -280.056496 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -57.077 flat angles C4'-P-C4' energy: -55.597 flat angles P-C4'-P energy: -45.578 tors. eta vs tors. theta energy: -74.111 Dist. restrs. and SS energy: -144.000 (S_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: 235 Temperature: 1.000000 Total energy: -1009.771733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.771733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.571733 (E_RNA) where: Base-Base interactions energy: -576.025 where: short stacking energy: -273.440 Base-Backbone interact. energy: 0.657 local terms energy: -292.203908 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -58.593 flat angles C4'-P-C4' energy: -63.134 flat angles P-C4'-P energy: -49.097 tors. eta vs tors. theta energy: -78.582 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1016.688208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.688208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.688208 (E_RNA) where: Base-Base interactions energy: -607.331 where: short stacking energy: -251.711 Base-Backbone interact. energy: -0.890 local terms energy: -264.467140 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -49.340 flat angles C4'-P-C4' energy: -60.133 flat angles P-C4'-P energy: -42.756 tors. eta vs tors. theta energy: -68.949 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -932.050241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.050241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.650241 (E_RNA) where: Base-Base interactions energy: -525.392 where: short stacking energy: -235.198 Base-Backbone interact. energy: -0.703 local terms energy: -265.555683 where: bonds (distance) C4'-P energy: -49.342 bonds (distance) P-C4' energy: -53.699 flat angles C4'-P-C4' energy: -57.131 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -72.612 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -938.287850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.287850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.687850 (E_RNA) where: Base-Base interactions energy: -536.249 where: short stacking energy: -238.243 Base-Backbone interact. energy: 0.383 local terms energy: -263.821720 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -55.839 flat angles C4'-P-C4' energy: -60.353 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -69.453 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -832.450664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.450664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.850664 (E_RNA) where: Base-Base interactions energy: -455.356 where: short stacking energy: -199.607 Base-Backbone interact. energy: -0.387 local terms energy: -238.107664 where: bonds (distance) C4'-P energy: -48.650 bonds (distance) P-C4' energy: -59.565 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: -138.600 (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: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -827.507238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.507238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.507238 (E_RNA) where: Base-Base interactions energy: -458.453 where: short stacking energy: -194.326 Base-Backbone interact. energy: -0.836 local terms energy: -233.217587 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -57.094 flat angles C4'-P-C4' energy: -47.430 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -54.151 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -772.064600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.064600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.264600 (E_RNA) where: Base-Base interactions energy: -404.040 where: short stacking energy: -166.453 Base-Backbone interact. energy: -0.933 local terms energy: -230.291467 where: bonds (distance) C4'-P energy: -50.112 bonds (distance) P-C4' energy: -53.235 flat angles C4'-P-C4' energy: -53.239 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -752.619807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.619807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.019807 (E_RNA) where: Base-Base interactions energy: -422.075 where: short stacking energy: -159.633 Base-Backbone interact. energy: -1.965 local terms energy: -189.979714 where: bonds (distance) C4'-P energy: -46.806 bonds (distance) P-C4' energy: -41.628 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1046.109709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.109709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.509709 (E_RNA) where: Base-Base interactions energy: -596.239 where: short stacking energy: -276.867 Base-Backbone interact. energy: -1.337 local terms energy: -309.934417 where: bonds (distance) C4'-P energy: -60.306 bonds (distance) P-C4' energy: -57.644 flat angles C4'-P-C4' energy: -64.826 flat angles P-C4'-P energy: -38.553 tors. eta vs tors. theta energy: -88.605 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1052.572464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.572464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.372464 (E_RNA) where: Base-Base interactions energy: -609.331 where: short stacking energy: -271.893 Base-Backbone interact. energy: -1.367 local terms energy: -299.674805 where: bonds (distance) C4'-P energy: -61.460 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -69.097 flat angles P-C4'-P energy: -40.019 tors. eta vs tors. theta energy: -87.362 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1022.547802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.547802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.347802 (E_RNA) where: Base-Base interactions energy: -609.407 where: short stacking energy: -273.883 Base-Backbone interact. energy: 2.788 local terms energy: -273.728597 where: bonds (distance) C4'-P energy: -49.871 bonds (distance) P-C4' energy: -55.563 flat angles C4'-P-C4' energy: -55.863 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -75.022 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -969.229251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.229251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.229251 (E_RNA) where: Base-Base interactions energy: -527.368 where: short stacking energy: -233.903 Base-Backbone interact. energy: -0.782 local terms energy: -297.079213 where: bonds (distance) C4'-P energy: -57.763 bonds (distance) P-C4' energy: -56.091 flat angles C4'-P-C4' energy: -62.870 flat angles P-C4'-P energy: -41.117 tors. eta vs tors. theta energy: -79.238 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -943.835481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.835481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.835481 (E_RNA) where: Base-Base interactions energy: -546.012 where: short stacking energy: -226.552 Base-Backbone interact. energy: -0.095 local terms energy: -253.728616 where: bonds (distance) C4'-P energy: -56.455 bonds (distance) P-C4' energy: -56.849 flat angles C4'-P-C4' energy: -54.031 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -59.575 Dist. restrs. and SS energy: -144.000 (S_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: 236 Temperature: 1.150000 Total energy: -907.318475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.318475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.118475 (E_RNA) where: Base-Base interactions energy: -514.416 where: short stacking energy: -221.494 Base-Backbone interact. energy: 0.033 local terms energy: -250.735279 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -52.696 flat angles C4'-P-C4' energy: -52.638 flat angles P-C4'-P energy: -38.679 tors. eta vs tors. theta energy: -66.457 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -820.927857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.927857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.727857 (E_RNA) where: Base-Base interactions energy: -429.838 where: short stacking energy: -201.791 Base-Backbone interact. energy: -0.983 local terms energy: -247.907391 where: bonds (distance) C4'-P energy: -50.809 bonds (distance) P-C4' energy: -59.066 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -54.070 Dist. restrs. and SS energy: -142.200 (S_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: 236 Temperature: 1.250000 Total energy: -789.483341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.483341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.083341 (E_RNA) where: Base-Base interactions energy: -425.732 where: short stacking energy: -178.811 Base-Backbone interact. energy: -2.526 local terms energy: -220.825483 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -49.539 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -785.878710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.878710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.878710 (E_RNA) where: Base-Base interactions energy: -424.596 where: short stacking energy: -183.624 Base-Backbone interact. energy: 2.783 local terms energy: -220.065363 where: bonds (distance) C4'-P energy: -48.835 bonds (distance) P-C4' energy: -55.581 flat angles C4'-P-C4' energy: -48.099 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: -144.000 (S_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: -756.860052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.860052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.460052 (E_RNA) where: Base-Base interactions energy: -397.731 where: short stacking energy: -145.100 Base-Backbone interact. energy: 0.296 local terms energy: -219.025118 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -55.741 flat angles C4'-P-C4' energy: -55.666 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1046.164497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.164497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.964497 (E_RNA) where: Base-Base interactions energy: -591.754 where: short stacking energy: -267.795 Base-Backbone interact. energy: -0.429 local terms energy: -311.782178 where: bonds (distance) C4'-P energy: -60.910 bonds (distance) P-C4' energy: -62.590 flat angles C4'-P-C4' energy: -67.763 flat angles P-C4'-P energy: -40.704 tors. eta vs tors. theta energy: -79.815 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1052.115488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.115488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.115488 (E_RNA) where: Base-Base interactions energy: -618.957 where: short stacking energy: -273.708 Base-Backbone interact. energy: -0.465 local terms energy: -288.693128 where: bonds (distance) C4'-P energy: -54.873 bonds (distance) P-C4' energy: -60.904 flat angles C4'-P-C4' energy: -62.814 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -73.300 Dist. restrs. and SS energy: -144.000 (S_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: 237 Temperature: 1.000000 Total energy: -1043.801519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.801519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.401519 (E_RNA) where: Base-Base interactions energy: -618.960 where: short stacking energy: -281.979 Base-Backbone interact. energy: -0.405 local terms energy: -284.036390 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -63.207 flat angles P-C4'-P energy: -42.164 tors. eta vs tors. theta energy: -80.310 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1015.074881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.074881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.074881 (E_RNA) where: Base-Base interactions energy: -589.208 where: short stacking energy: -261.653 Base-Backbone interact. energy: 0.483 local terms energy: -282.349952 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -61.018 flat angles C4'-P-C4' energy: -64.167 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -77.119 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -940.639659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.639659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.439659 (E_RNA) where: Base-Base interactions energy: -510.955 where: short stacking energy: -233.293 Base-Backbone interact. energy: -0.535 local terms energy: -286.950126 where: bonds (distance) C4'-P energy: -53.653 bonds (distance) P-C4' energy: -59.213 flat angles C4'-P-C4' energy: -60.058 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -73.122 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -895.077960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.077960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.677960 (E_RNA) where: Base-Base interactions energy: -496.562 where: short stacking energy: -236.082 Base-Backbone interact. energy: -0.041 local terms energy: -258.075037 where: bonds (distance) C4'-P energy: -53.897 bonds (distance) P-C4' energy: -49.866 flat angles C4'-P-C4' energy: -58.296 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -68.922 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -806.851954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.851954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.251954 (E_RNA) where: Base-Base interactions energy: -432.508 where: short stacking energy: -189.807 Base-Backbone interact. energy: -0.582 local terms energy: -235.161934 where: bonds (distance) C4'-P energy: -47.105 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -43.918 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -795.521611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.521611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.121611 (E_RNA) where: Base-Base interactions energy: -436.794 where: short stacking energy: -183.742 Base-Backbone interact. energy: -1.490 local terms energy: -216.837790 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -54.537 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -42.400 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -757.510589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.510589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.910589 (E_RNA) where: Base-Base interactions energy: -405.164 where: short stacking energy: -165.202 Base-Backbone interact. energy: 0.719 local terms energy: -214.464704 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -53.476 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -777.164107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.164107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.564107 (E_RNA) where: Base-Base interactions energy: -412.960 where: short stacking energy: -171.537 Base-Backbone interact. energy: -0.749 local terms energy: -224.854604 where: bonds (distance) C4'-P energy: -48.801 bonds (distance) P-C4' energy: -59.194 flat angles C4'-P-C4' energy: -57.290 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -33.546 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1074.557696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.557696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.357696 (E_RNA) where: Base-Base interactions energy: -629.771 where: short stacking energy: -277.519 Base-Backbone interact. energy: -0.038 local terms energy: -302.548656 where: bonds (distance) C4'-P energy: -56.308 bonds (distance) P-C4' energy: -57.613 flat angles C4'-P-C4' energy: -65.314 flat angles P-C4'-P energy: -46.927 tors. eta vs tors. theta energy: -76.387 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1015.711719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.711719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.511719 (E_RNA) where: Base-Base interactions energy: -592.126 where: short stacking energy: -276.952 Base-Backbone interact. energy: -0.259 local terms energy: -281.126362 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -57.346 flat angles P-C4'-P energy: -46.017 tors. eta vs tors. theta energy: -81.952 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1031.439771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.439771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.439771 (E_RNA) where: Base-Base interactions energy: -599.956 where: short stacking energy: -267.362 Base-Backbone interact. energy: -1.383 local terms energy: -286.100740 where: bonds (distance) C4'-P energy: -66.761 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -53.247 flat angles P-C4'-P energy: -47.530 tors. eta vs tors. theta energy: -84.221 Dist. restrs. and SS energy: -144.000 (S_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: 238 Temperature: 1.050000 Total energy: -990.502644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.502644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.102644 (E_RNA) where: Base-Base interactions energy: -568.062 where: short stacking energy: -248.220 Base-Backbone interact. energy: -0.356 local terms energy: -281.684625 where: bonds (distance) C4'-P energy: -53.187 bonds (distance) P-C4' energy: -50.275 flat angles C4'-P-C4' energy: -56.032 flat angles P-C4'-P energy: -42.502 tors. eta vs tors. theta energy: -79.688 Dist. restrs. and SS energy: -140.400 (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: 238 Temperature: 1.100000 Total energy: -922.795237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.795237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.795237 (E_RNA) where: Base-Base interactions energy: -517.422 where: short stacking energy: -235.322 Base-Backbone interact. energy: -1.313 local terms energy: -260.060516 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -57.557 flat angles C4'-P-C4' energy: -59.069 flat angles P-C4'-P energy: -40.846 tors. eta vs tors. theta energy: -61.891 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -941.048061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.048061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.848061 (E_RNA) where: Base-Base interactions energy: -519.062 where: short stacking energy: -233.261 Base-Backbone interact. energy: -0.317 local terms energy: -279.469031 where: bonds (distance) C4'-P energy: -51.068 bonds (distance) P-C4' energy: -64.800 flat angles C4'-P-C4' energy: -56.043 flat angles P-C4'-P energy: -39.218 tors. eta vs tors. theta energy: -68.340 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -810.684747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.684747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.484747 (E_RNA) where: Base-Base interactions energy: -448.986 where: short stacking energy: -189.882 Base-Backbone interact. energy: -0.624 local terms energy: -218.874896 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -51.944 flat angles P-C4'-P energy: -38.353 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -783.683894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.683894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.483894 (E_RNA) where: Base-Base interactions energy: -427.637 where: short stacking energy: -180.766 Base-Backbone interact. energy: 3.190 local terms energy: -217.036764 where: bonds (distance) C4'-P energy: -54.996 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -39.936 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -807.841896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.841896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.241896 (E_RNA) where: Base-Base interactions energy: -438.649 where: short stacking energy: -185.780 Base-Backbone interact. energy: 0.861 local terms energy: -231.454097 where: bonds (distance) C4'-P energy: -51.013 bonds (distance) P-C4' energy: -47.458 flat angles C4'-P-C4' energy: -57.979 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -53.016 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -745.663578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.663578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.863578 (E_RNA) where: Base-Base interactions energy: -414.126 where: short stacking energy: -180.374 Base-Backbone interact. energy: -0.613 local terms energy: -194.124424 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -44.388 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1082.735191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.735191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.735191 (E_RNA) where: Base-Base interactions energy: -659.184 where: short stacking energy: -276.446 Base-Backbone interact. energy: -0.165 local terms energy: -279.386084 where: bonds (distance) C4'-P energy: -53.242 bonds (distance) P-C4' energy: -55.771 flat angles C4'-P-C4' energy: -61.116 flat angles P-C4'-P energy: -40.092 tors. eta vs tors. theta energy: -69.164 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1033.701880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.701880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.701880 (E_RNA) where: Base-Base interactions energy: -584.880 where: short stacking energy: -249.010 Base-Backbone interact. energy: -0.299 local terms energy: -304.522225 where: bonds (distance) C4'-P energy: -57.919 bonds (distance) P-C4' energy: -56.496 flat angles C4'-P-C4' energy: -62.306 flat angles P-C4'-P energy: -46.781 tors. eta vs tors. theta energy: -81.021 Dist. restrs. and SS energy: -144.000 (S_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: 239 Temperature: 1.000000 Total energy: -1016.084481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.084481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.084481 (E_RNA) where: Base-Base interactions energy: -576.223 where: short stacking energy: -275.495 Base-Backbone interact. energy: -0.718 local terms energy: -295.142791 where: bonds (distance) C4'-P energy: -58.643 bonds (distance) P-C4' energy: -56.455 flat angles C4'-P-C4' energy: -60.751 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -81.821 Dist. restrs. and SS energy: -144.000 (S_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: 239 Temperature: 1.050000 Total energy: -995.616616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.616616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.416616 (E_RNA) where: Base-Base interactions energy: -561.426 where: short stacking energy: -259.907 Base-Backbone interact. energy: -0.441 local terms energy: -291.549395 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -55.674 flat angles C4'-P-C4' energy: -63.997 flat angles P-C4'-P energy: -48.718 tors. eta vs tors. theta energy: -77.647 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -917.036963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.036963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.836963 (E_RNA) where: Base-Base interactions energy: -508.169 where: short stacking energy: -228.857 Base-Backbone interact. energy: -0.989 local terms energy: -265.679710 where: bonds (distance) C4'-P energy: -56.795 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -63.494 flat angles P-C4'-P energy: -38.067 tors. eta vs tors. theta energy: -67.028 Dist. restrs. and SS energy: -142.200 (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: 239 Temperature: 1.150000 Total energy: -926.609248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.609248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.609248 (E_RNA) where: Base-Base interactions energy: -518.393 where: short stacking energy: -228.246 Base-Backbone interact. energy: 0.979 local terms energy: -265.195389 where: bonds (distance) C4'-P energy: -49.666 bonds (distance) P-C4' energy: -52.806 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -40.094 tors. eta vs tors. theta energy: -70.884 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -799.099459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.099459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.099459 (E_RNA) where: Base-Base interactions energy: -422.990 where: short stacking energy: -173.177 Base-Backbone interact. energy: -0.632 local terms energy: -231.478201 where: bonds (distance) C4'-P energy: -51.467 bonds (distance) P-C4' energy: -57.187 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -777.223084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.223084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.623084 (E_RNA) where: Base-Base interactions energy: -409.833 where: short stacking energy: -179.496 Base-Backbone interact. energy: -1.410 local terms energy: -227.380232 where: bonds (distance) C4'-P energy: -47.689 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -778.854056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.854056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.254056 (E_RNA) where: Base-Base interactions energy: -428.611 where: short stacking energy: -179.996 Base-Backbone interact. energy: 0.604 local terms energy: -212.246953 where: bonds (distance) C4'-P energy: -51.222 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -53.896 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -766.248830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.248830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.848830 (E_RNA) where: Base-Base interactions energy: -406.819 where: short stacking energy: -175.657 Base-Backbone interact. energy: 1.114 local terms energy: -220.143447 where: bonds (distance) C4'-P energy: -47.436 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -52.972 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -44.872 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1078.255721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.255721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.055721 (E_RNA) where: Base-Base interactions energy: -640.398 where: short stacking energy: -276.117 Base-Backbone interact. energy: -1.009 local terms energy: -294.648828 where: bonds (distance) C4'-P energy: -50.926 bonds (distance) P-C4' energy: -64.479 flat angles C4'-P-C4' energy: -63.813 flat angles P-C4'-P energy: -43.378 tors. eta vs tors. theta energy: -72.053 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1017.027608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.027608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.827608 (E_RNA) where: Base-Base interactions energy: -580.296 where: short stacking energy: -266.431 Base-Backbone interact. energy: -1.356 local terms energy: -293.175821 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -60.800 flat angles C4'-P-C4' energy: -65.960 flat angles P-C4'-P energy: -43.317 tors. eta vs tors. theta energy: -77.984 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1024.494975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.494975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.294975 (E_RNA) where: Base-Base interactions energy: -586.959 where: short stacking energy: -277.009 Base-Backbone interact. energy: -0.314 local terms energy: -295.022452 where: bonds (distance) C4'-P energy: -55.466 bonds (distance) P-C4' energy: -52.730 flat angles C4'-P-C4' energy: -58.853 flat angles P-C4'-P energy: -44.611 tors. eta vs tors. theta energy: -83.362 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -986.697297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.697297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.897297 (E_RNA) where: Base-Base interactions energy: -566.974 where: short stacking energy: -244.651 Base-Backbone interact. energy: -0.100 local terms energy: -282.823108 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -55.770 flat angles C4'-P-C4' energy: -63.120 flat angles P-C4'-P energy: -40.219 tors. eta vs tors. theta energy: -79.164 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -928.892259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.892259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.892259 (E_RNA) where: Base-Base interactions energy: -514.867 where: short stacking energy: -232.349 Base-Backbone interact. energy: -1.542 local terms energy: -268.483239 where: bonds (distance) C4'-P energy: -50.769 bonds (distance) P-C4' energy: -56.401 flat angles C4'-P-C4' energy: -61.179 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -68.900 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -924.595339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.595339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.595339 (E_RNA) where: Base-Base interactions energy: -527.238 where: short stacking energy: -230.367 Base-Backbone interact. energy: -1.130 local terms energy: -252.228005 where: bonds (distance) C4'-P energy: -45.846 bonds (distance) P-C4' energy: -53.539 flat angles C4'-P-C4' energy: -54.672 flat angles P-C4'-P energy: -38.486 tors. eta vs tors. theta energy: -59.685 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -837.380851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.380851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.980851 (E_RNA) where: Base-Base interactions energy: -463.069 where: short stacking energy: -201.498 Base-Backbone interact. energy: -0.554 local terms energy: -233.357491 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -60.388 flat angles C4'-P-C4' energy: -39.851 flat angles P-C4'-P energy: -38.274 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -831.067156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.067156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.467156 (E_RNA) where: Base-Base interactions energy: -464.257 where: short stacking energy: -179.727 Base-Backbone interact. energy: 1.527 local terms energy: -229.737310 where: bonds (distance) C4'-P energy: -50.081 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -55.148 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -770.941095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.941095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.541095 (E_RNA) where: Base-Base interactions energy: -417.890 where: short stacking energy: -167.006 Base-Backbone interact. energy: -1.601 local terms energy: -211.050998 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -50.383 flat angles C4'-P-C4' energy: -59.155 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -747.753974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.753974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.553974 (E_RNA) where: Base-Base interactions energy: -398.945 where: short stacking energy: -172.798 Base-Backbone interact. energy: -1.139 local terms energy: -205.469823 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1071.975813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.975813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.975813 (E_RNA) where: Base-Base interactions energy: -630.116 where: short stacking energy: -287.386 Base-Backbone interact. energy: -0.280 local terms energy: -297.580216 where: bonds (distance) C4'-P energy: -55.161 bonds (distance) P-C4' energy: -53.431 flat angles C4'-P-C4' energy: -61.233 flat angles P-C4'-P energy: -48.196 tors. eta vs tors. theta energy: -79.558 Dist. restrs. and SS energy: -144.000 (S_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: 241 Temperature: 0.950000 Total energy: -1065.279161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.279161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.679161 (E_RNA) where: Base-Base interactions energy: -628.642 where: short stacking energy: -287.737 Base-Backbone interact. energy: -0.976 local terms energy: -297.060894 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -53.821 flat angles C4'-P-C4' energy: -65.524 flat angles P-C4'-P energy: -47.295 tors. eta vs tors. theta energy: -84.432 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -999.690546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.690546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.690546 (E_RNA) where: Base-Base interactions energy: -569.650 where: short stacking energy: -268.906 Base-Backbone interact. energy: -0.254 local terms energy: -285.786297 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -57.532 flat angles C4'-P-C4' energy: -57.563 flat angles P-C4'-P energy: -45.215 tors. eta vs tors. theta energy: -78.904 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -987.089382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.089382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.089382 (E_RNA) where: Base-Base interactions energy: -557.461 where: short stacking energy: -260.670 Base-Backbone interact. energy: -0.656 local terms energy: -284.971853 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -56.576 flat angles C4'-P-C4' energy: -63.146 flat angles P-C4'-P energy: -45.609 tors. eta vs tors. theta energy: -71.012 Dist. restrs. and SS energy: -144.000 (S_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: 241 Temperature: 1.100000 Total energy: -969.281448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.281448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.681448 (E_RNA) where: Base-Base interactions energy: -563.084 where: short stacking energy: -252.538 Base-Backbone interact. energy: 7.878 local terms energy: -275.475686 where: bonds (distance) C4'-P energy: -54.430 bonds (distance) P-C4' energy: -53.802 flat angles C4'-P-C4' energy: -57.226 flat angles P-C4'-P energy: -37.560 tors. eta vs tors. theta energy: -72.458 Dist. restrs. and SS energy: -138.600 (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: 241 Temperature: 1.150000 Total energy: -940.974185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.974185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.974185 (E_RNA) where: Base-Base interactions energy: -554.391 where: short stacking energy: -239.838 Base-Backbone interact. energy: -0.530 local terms energy: -242.053191 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -39.061 tors. eta vs tors. theta energy: -70.050 Dist. restrs. and SS energy: -144.000 (S_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: 241 Temperature: 1.200000 Total energy: -826.474224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.474224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.074224 (E_RNA) where: Base-Base interactions energy: -464.082 where: short stacking energy: -191.895 Base-Backbone interact. energy: -0.382 local terms energy: -221.610678 where: bonds (distance) C4'-P energy: -55.855 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -845.326430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.326430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.926430 (E_RNA) where: Base-Base interactions energy: -460.434 where: short stacking energy: -183.174 Base-Backbone interact. energy: 1.666 local terms energy: -246.158542 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -49.462 flat angles C4'-P-C4' energy: -56.046 flat angles P-C4'-P energy: -41.483 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -784.584720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.584720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.184720 (E_RNA) where: Base-Base interactions energy: -443.352 where: short stacking energy: -193.067 Base-Backbone interact. energy: -0.779 local terms energy: -209.053749 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -53.623 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -45.481 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -750.895952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.895952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.095952 (E_RNA) where: Base-Base interactions energy: -404.228 where: short stacking energy: -169.788 Base-Backbone interact. energy: -0.843 local terms energy: -209.025068 where: bonds (distance) C4'-P energy: -46.384 bonds (distance) P-C4' energy: -52.133 flat angles C4'-P-C4' energy: -52.363 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -34.256 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1061.545369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.545369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.745369 (E_RNA) where: Base-Base interactions energy: -629.959 where: short stacking energy: -280.687 Base-Backbone interact. energy: -2.416 local terms energy: -292.370610 where: bonds (distance) C4'-P energy: -52.712 bonds (distance) P-C4' energy: -58.832 flat angles C4'-P-C4' energy: -61.610 flat angles P-C4'-P energy: -45.839 tors. eta vs tors. theta energy: -73.379 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1040.353546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.353546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.753546 (E_RNA) where: Base-Base interactions energy: -600.105 where: short stacking energy: -279.107 Base-Backbone interact. energy: -0.403 local terms energy: -301.245342 where: bonds (distance) C4'-P energy: -53.291 bonds (distance) P-C4' energy: -56.090 flat angles C4'-P-C4' energy: -63.062 flat angles P-C4'-P energy: -40.517 tors. eta vs tors. theta energy: -88.285 Dist. restrs. and SS energy: -138.600 (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: 242 Temperature: 1.000000 Total energy: -968.654669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.654669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.254669 (E_RNA) where: Base-Base interactions energy: -536.775 where: short stacking energy: -244.634 Base-Backbone interact. energy: 1.516 local terms energy: -292.995072 where: bonds (distance) C4'-P energy: -52.512 bonds (distance) P-C4' energy: -60.105 flat angles C4'-P-C4' energy: -58.446 flat angles P-C4'-P energy: -42.964 tors. eta vs tors. theta energy: -78.968 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -963.938247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.938247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.738247 (E_RNA) where: Base-Base interactions energy: -542.988 where: short stacking energy: -235.638 Base-Backbone interact. energy: -0.400 local terms energy: -278.350389 where: bonds (distance) C4'-P energy: -51.657 bonds (distance) P-C4' energy: -52.491 flat angles C4'-P-C4' energy: -63.078 flat angles P-C4'-P energy: -42.861 tors. eta vs tors. theta energy: -68.263 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -939.959986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.959986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.359986 (E_RNA) where: Base-Base interactions energy: -551.011 where: short stacking energy: -229.146 Base-Backbone interact. energy: 0.746 local terms energy: -251.094333 where: bonds (distance) C4'-P energy: -49.584 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -47.607 tors. eta vs tors. theta energy: -57.196 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -959.178830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.178830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.178830 (E_RNA) where: Base-Base interactions energy: -552.777 where: short stacking energy: -232.495 Base-Backbone interact. energy: 0.852 local terms energy: -263.253939 where: bonds (distance) C4'-P energy: -49.884 bonds (distance) P-C4' energy: -49.704 flat angles C4'-P-C4' energy: -57.047 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -70.325 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -868.510612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.510612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.310612 (E_RNA) where: Base-Base interactions energy: -457.056 where: short stacking energy: -196.436 Base-Backbone interact. energy: -1.220 local terms energy: -268.034171 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -58.578 flat angles C4'-P-C4' energy: -55.700 flat angles P-C4'-P energy: -45.026 tors. eta vs tors. theta energy: -62.905 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -808.262332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.262332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.062332 (E_RNA) where: Base-Base interactions energy: -430.866 where: short stacking energy: -185.067 Base-Backbone interact. energy: -0.842 local terms energy: -243.354231 where: bonds (distance) C4'-P energy: -48.940 bonds (distance) P-C4' energy: -60.063 flat angles C4'-P-C4' energy: -54.920 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -53.487 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -790.025428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.025428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.825428 (E_RNA) where: Base-Base interactions energy: -438.433 where: short stacking energy: -185.308 Base-Backbone interact. energy: 0.351 local terms energy: -209.743419 where: bonds (distance) C4'-P energy: -50.501 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -44.741 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -760.968332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.968332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.768332 (E_RNA) where: Base-Base interactions energy: -401.766 where: short stacking energy: -154.341 Base-Backbone interact. energy: -0.786 local terms energy: -216.215537 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1062.247961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.247961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.247961 (E_RNA) where: Base-Base interactions energy: -611.826 where: short stacking energy: -268.752 Base-Backbone interact. energy: -1.826 local terms energy: -304.595484 where: bonds (distance) C4'-P energy: -53.165 bonds (distance) P-C4' energy: -60.824 flat angles C4'-P-C4' energy: -67.921 flat angles P-C4'-P energy: -41.630 tors. eta vs tors. theta energy: -81.056 Dist. restrs. and SS energy: -144.000 (S_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: 243 Temperature: 0.950000 Total energy: -1045.413919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.413919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.013919 (E_RNA) where: Base-Base interactions energy: -602.363 where: short stacking energy: -265.707 Base-Backbone interact. energy: -0.521 local terms energy: -302.129968 where: bonds (distance) C4'-P energy: -58.787 bonds (distance) P-C4' energy: -60.220 flat angles C4'-P-C4' energy: -62.595 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -88.159 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -974.455118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.455118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.255118 (E_RNA) where: Base-Base interactions energy: -534.806 where: short stacking energy: -245.750 Base-Backbone interact. energy: 0.138 local terms energy: -297.587078 where: bonds (distance) C4'-P energy: -53.814 bonds (distance) P-C4' energy: -62.846 flat angles C4'-P-C4' energy: -61.961 flat angles P-C4'-P energy: -46.302 tors. eta vs tors. theta energy: -72.664 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -977.023715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.023715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.623715 (E_RNA) where: Base-Base interactions energy: -553.765 where: short stacking energy: -254.835 Base-Backbone interact. energy: 4.096 local terms energy: -286.954016 where: bonds (distance) C4'-P energy: -42.625 bonds (distance) P-C4' energy: -66.130 flat angles C4'-P-C4' energy: -62.866 flat angles P-C4'-P energy: -41.704 tors. eta vs tors. theta energy: -73.629 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -951.923165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.923165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.723165 (E_RNA) where: Base-Base interactions energy: -534.361 where: short stacking energy: -221.789 Base-Backbone interact. energy: -1.625 local terms energy: -273.737187 where: bonds (distance) C4'-P energy: -51.068 bonds (distance) P-C4' energy: -61.676 flat angles C4'-P-C4' energy: -54.564 flat angles P-C4'-P energy: -43.551 tors. eta vs tors. theta energy: -62.878 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -913.463878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.463878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.463878 (E_RNA) where: Base-Base interactions energy: -500.295 where: short stacking energy: -217.748 Base-Backbone interact. energy: -0.671 local terms energy: -268.497232 where: bonds (distance) C4'-P energy: -51.078 bonds (distance) P-C4' energy: -48.478 flat angles C4'-P-C4' energy: -64.894 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -65.252 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -917.424278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.424278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.424278 (E_RNA) where: Base-Base interactions energy: -525.973 where: short stacking energy: -230.886 Base-Backbone interact. energy: -0.417 local terms energy: -247.034249 where: bonds (distance) C4'-P energy: -58.392 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -65.615 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -806.835634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.835634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.635634 (E_RNA) where: Base-Base interactions energy: -446.707 where: short stacking energy: -197.493 Base-Backbone interact. energy: -1.148 local terms energy: -216.781021 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -56.038 flat angles C4'-P-C4' energy: -46.783 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -745.935511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.935511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.735511 (E_RNA) where: Base-Base interactions energy: -397.094 where: short stacking energy: -154.343 Base-Backbone interact. energy: -0.693 local terms energy: -205.948827 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -58.414 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -766.214922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.214922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.014922 (E_RNA) where: Base-Base interactions energy: -396.243 where: short stacking energy: -164.963 Base-Backbone interact. energy: 1.027 local terms energy: -228.798580 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -60.312 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -55.521 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1068.857338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.857338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.657338 (E_RNA) where: Base-Base interactions energy: -632.277 where: short stacking energy: -270.572 Base-Backbone interact. energy: -1.373 local terms energy: -293.006958 where: bonds (distance) C4'-P energy: -46.472 bonds (distance) P-C4' energy: -58.183 flat angles C4'-P-C4' energy: -64.114 flat angles P-C4'-P energy: -44.804 tors. eta vs tors. theta energy: -79.434 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1062.860268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.860268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.460268 (E_RNA) where: Base-Base interactions energy: -615.791 where: short stacking energy: -274.874 Base-Backbone interact. energy: -0.780 local terms energy: -305.889524 where: bonds (distance) C4'-P energy: -59.711 bonds (distance) P-C4' energy: -56.684 flat angles C4'-P-C4' energy: -55.401 flat angles P-C4'-P energy: -46.822 tors. eta vs tors. theta energy: -87.272 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1014.998027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.998027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.398027 (E_RNA) where: Base-Base interactions energy: -593.622 where: short stacking energy: -253.355 Base-Backbone interact. energy: -0.506 local terms energy: -282.270420 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -55.893 flat angles C4'-P-C4' energy: -69.676 flat angles P-C4'-P energy: -40.500 tors. eta vs tors. theta energy: -69.700 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -952.373329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.373329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.373329 (E_RNA) where: Base-Base interactions energy: -546.605 where: short stacking energy: -243.491 Base-Backbone interact. energy: 1.984 local terms energy: -263.752633 where: bonds (distance) C4'-P energy: -56.747 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -57.738 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -66.376 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -947.640146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.640146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.640146 (E_RNA) where: Base-Base interactions energy: -530.220 where: short stacking energy: -235.361 Base-Backbone interact. energy: -1.185 local terms energy: -272.234967 where: bonds (distance) C4'-P energy: -48.042 bonds (distance) P-C4' energy: -57.989 flat angles C4'-P-C4' energy: -57.283 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -69.503 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -886.691646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.691646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.691646 (E_RNA) where: Base-Base interactions energy: -497.762 where: short stacking energy: -206.005 Base-Backbone interact. energy: -0.710 local terms energy: -244.219230 where: bonds (distance) C4'-P energy: -51.589 bonds (distance) P-C4' energy: -49.684 flat angles C4'-P-C4' energy: -52.417 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -58.208 Dist. restrs. and SS energy: -144.000 (S_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: -915.335914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.335914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.135914 (E_RNA) where: Base-Base interactions energy: -511.176 where: short stacking energy: -244.396 Base-Backbone interact. energy: -1.625 local terms energy: -260.334552 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -61.609 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -75.362 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -803.393311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.393311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.393311 (E_RNA) where: Base-Base interactions energy: -440.418 where: short stacking energy: -185.530 Base-Backbone interact. energy: 0.359 local terms energy: -219.334372 where: bonds (distance) C4'-P energy: -50.225 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -59.036 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: -144.000 (S_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: 244 Temperature: 1.300000 Total energy: -782.364987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.364987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.364987 (E_RNA) where: Base-Base interactions energy: -431.146 where: short stacking energy: -164.944 Base-Backbone interact. energy: -1.250 local terms energy: -205.968516 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -749.816780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.816780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.016780 (E_RNA) where: Base-Base interactions energy: -392.704 where: short stacking energy: -146.358 Base-Backbone interact. energy: -1.552 local terms energy: -218.760256 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -53.670 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -34.144 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1079.597016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.597016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.597016 (E_RNA) where: Base-Base interactions energy: -638.804 where: short stacking energy: -285.089 Base-Backbone interact. energy: -0.509 local terms energy: -296.284432 where: bonds (distance) C4'-P energy: -55.781 bonds (distance) P-C4' energy: -63.298 flat angles C4'-P-C4' energy: -57.412 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -83.628 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1011.670210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.670210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.670210 (E_RNA) where: Base-Base interactions energy: -588.575 where: short stacking energy: -266.116 Base-Backbone interact. energy: -1.178 local terms energy: -277.917409 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -61.771 flat angles C4'-P-C4' energy: -60.116 flat angles P-C4'-P energy: -38.100 tors. eta vs tors. theta energy: -77.797 Dist. restrs. and SS energy: -144.000 (S_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: 245 Temperature: 1.000000 Total energy: -1022.890738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.890738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.490738 (E_RNA) where: Base-Base interactions energy: -597.924 where: short stacking energy: -275.397 Base-Backbone interact. energy: -1.105 local terms energy: -283.461204 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -63.768 flat angles P-C4'-P energy: -45.649 tors. eta vs tors. theta energy: -84.014 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -990.176920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.176920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.776920 (E_RNA) where: Base-Base interactions energy: -569.894 where: short stacking energy: -250.990 Base-Backbone interact. energy: 2.714 local terms energy: -282.597103 where: bonds (distance) C4'-P energy: -50.475 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -64.971 flat angles P-C4'-P energy: -46.988 tors. eta vs tors. theta energy: -74.516 Dist. restrs. and SS energy: -140.400 (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: 245 Temperature: 1.100000 Total energy: -933.648072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.648072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.448072 (E_RNA) where: Base-Base interactions energy: -532.311 where: short stacking energy: -228.431 Base-Backbone interact. energy: -0.189 local terms energy: -258.947611 where: bonds (distance) C4'-P energy: -58.414 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -59.054 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -67.019 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -949.818100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.818100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.218100 (E_RNA) where: Base-Base interactions energy: -560.328 where: short stacking energy: -246.005 Base-Backbone interact. energy: -1.565 local terms energy: -249.325165 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -38.069 tors. eta vs tors. theta energy: -69.285 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -884.825067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.825067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.425067 (E_RNA) where: Base-Base interactions energy: -490.499 where: short stacking energy: -208.917 Base-Backbone interact. energy: 0.589 local terms energy: -254.515777 where: bonds (distance) C4'-P energy: -52.928 bonds (distance) P-C4' energy: -54.802 flat angles C4'-P-C4' energy: -48.989 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -63.139 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -799.556575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.556575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.356575 (E_RNA) where: Base-Base interactions energy: -434.178 where: short stacking energy: -185.441 Base-Backbone interact. energy: 1.734 local terms energy: -224.912632 where: bonds (distance) C4'-P energy: -49.544 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -35.394 tors. eta vs tors. theta energy: -45.483 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -775.688380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.688380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.688380 (E_RNA) where: Base-Base interactions energy: -430.097 where: short stacking energy: -179.141 Base-Backbone interact. energy: -0.863 local terms energy: -209.728974 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -774.521086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.521086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.521086 (E_RNA) where: Base-Base interactions energy: -419.411 where: short stacking energy: -180.088 Base-Backbone interact. energy: -0.783 local terms energy: -219.326969 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1077.450161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.450161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.450161 (E_RNA) where: Base-Base interactions energy: -630.317 where: short stacking energy: -274.232 Base-Backbone interact. energy: -0.755 local terms energy: -302.378285 where: bonds (distance) C4'-P energy: -63.754 bonds (distance) P-C4' energy: -62.023 flat angles C4'-P-C4' energy: -57.737 flat angles P-C4'-P energy: -37.004 tors. eta vs tors. theta energy: -81.860 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1022.137251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.137251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.137251 (E_RNA) where: Base-Base interactions energy: -577.967 where: short stacking energy: -268.620 Base-Backbone interact. energy: -0.403 local terms energy: -299.767967 where: bonds (distance) C4'-P energy: -60.964 bonds (distance) P-C4' energy: -59.448 flat angles C4'-P-C4' energy: -60.585 flat angles P-C4'-P energy: -40.933 tors. eta vs tors. theta energy: -77.839 Dist. restrs. and SS energy: -144.000 (S_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: 246 Temperature: 1.000000 Total energy: -1033.495362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.495362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.095362 (E_RNA) where: Base-Base interactions energy: -606.158 where: short stacking energy: -265.708 Base-Backbone interact. energy: 0.480 local terms energy: -287.417192 where: bonds (distance) C4'-P energy: -59.960 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -57.212 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -88.110 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -988.115571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.115571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.115571 (E_RNA) where: Base-Base interactions energy: -562.658 where: short stacking energy: -254.605 Base-Backbone interact. energy: -0.882 local terms energy: -280.575620 where: bonds (distance) C4'-P energy: -50.691 bonds (distance) P-C4' energy: -58.929 flat angles C4'-P-C4' energy: -54.663 flat angles P-C4'-P energy: -36.632 tors. eta vs tors. theta energy: -79.661 Dist. restrs. and SS energy: -144.000 (S_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: 246 Temperature: 1.100000 Total energy: -976.380470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.380470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.380470 (E_RNA) where: Base-Base interactions energy: -555.118 where: short stacking energy: -239.147 Base-Backbone interact. energy: 0.944 local terms energy: -278.205684 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -60.080 flat angles P-C4'-P energy: -39.917 tors. eta vs tors. theta energy: -82.143 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -877.053884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.053884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.653884 (E_RNA) where: Base-Base interactions energy: -508.889 where: short stacking energy: -217.863 Base-Backbone interact. energy: -0.368 local terms energy: -227.397200 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -55.974 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -838.931125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.931125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.731125 (E_RNA) where: Base-Base interactions energy: -447.403 where: short stacking energy: -202.486 Base-Backbone interact. energy: -0.694 local terms energy: -248.633819 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -59.057 flat angles C4'-P-C4' energy: -55.104 flat angles P-C4'-P energy: -37.179 tors. eta vs tors. theta energy: -62.123 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -761.935724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.935724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.735724 (E_RNA) where: Base-Base interactions energy: -405.074 where: short stacking energy: -157.883 Base-Backbone interact. energy: 4.079 local terms energy: -218.740885 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -57.229 flat angles C4'-P-C4' energy: -57.009 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -28.366 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -768.165606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.165606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.165606 (E_RNA) where: Base-Base interactions energy: -408.253 where: short stacking energy: -175.703 Base-Backbone interact. energy: -0.755 local terms energy: -224.156976 where: bonds (distance) C4'-P energy: -45.353 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -49.834 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -747.610657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.610657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.410657 (E_RNA) where: Base-Base interactions energy: -399.678 where: short stacking energy: -159.892 Base-Backbone interact. energy: 1.206 local terms energy: -206.938864 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -47.687 flat angles P-C4'-P energy: -37.456 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1081.527877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.527877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.527877 (E_RNA) where: Base-Base interactions energy: -644.790 where: short stacking energy: -270.633 Base-Backbone interact. energy: 0.693 local terms energy: -293.431326 where: bonds (distance) C4'-P energy: -47.605 bonds (distance) P-C4' energy: -54.344 flat angles C4'-P-C4' energy: -59.272 flat angles P-C4'-P energy: -47.771 tors. eta vs tors. theta energy: -84.438 Dist. restrs. and SS energy: -144.000 (S_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: 247 Temperature: 0.950000 Total energy: -1072.168165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.168165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.768165 (E_RNA) where: Base-Base interactions energy: -643.125 where: short stacking energy: -284.700 Base-Backbone interact. energy: -0.159 local terms energy: -288.483526 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -62.286 flat angles C4'-P-C4' energy: -60.752 flat angles P-C4'-P energy: -39.027 tors. eta vs tors. theta energy: -84.464 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -994.491553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.491553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.291553 (E_RNA) where: Base-Base interactions energy: -562.583 where: short stacking energy: -269.737 Base-Backbone interact. energy: -0.334 local terms energy: -289.374110 where: bonds (distance) C4'-P energy: -51.517 bonds (distance) P-C4' energy: -52.616 flat angles C4'-P-C4' energy: -65.226 flat angles P-C4'-P energy: -39.999 tors. eta vs tors. theta energy: -80.017 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -967.098636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.098636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.698636 (E_RNA) where: Base-Base interactions energy: -539.901 where: short stacking energy: -244.085 Base-Backbone interact. energy: -1.188 local terms energy: -285.609522 where: bonds (distance) C4'-P energy: -55.411 bonds (distance) P-C4' energy: -56.160 flat angles C4'-P-C4' energy: -67.236 flat angles P-C4'-P energy: -39.223 tors. eta vs tors. theta energy: -67.580 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -965.945707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.945707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.745707 (E_RNA) where: Base-Base interactions energy: -559.455 where: short stacking energy: -237.249 Base-Backbone interact. energy: 1.241 local terms energy: -265.531385 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -63.090 flat angles P-C4'-P energy: -40.198 tors. eta vs tors. theta energy: -70.372 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -904.345349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.345349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.145349 (E_RNA) where: Base-Base interactions energy: -519.317 where: short stacking energy: -220.582 Base-Backbone interact. energy: -0.222 local terms energy: -242.606740 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -51.889 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -63.000 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -828.727001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.727001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.327001 (E_RNA) where: Base-Base interactions energy: -439.297 where: short stacking energy: -207.547 Base-Backbone interact. energy: 0.395 local terms energy: -249.425487 where: bonds (distance) C4'-P energy: -58.564 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -59.986 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -54.217 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -815.062218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.062218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.462218 (E_RNA) where: Base-Base interactions energy: -436.021 where: short stacking energy: -197.741 Base-Backbone interact. energy: -0.097 local terms energy: -240.344487 where: bonds (distance) C4'-P energy: -57.675 bonds (distance) P-C4' energy: -55.487 flat angles C4'-P-C4' energy: -48.392 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -762.257130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.257130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.657130 (E_RNA) where: Base-Base interactions energy: -405.277 where: short stacking energy: -171.556 Base-Backbone interact. energy: -0.469 local terms energy: -217.911394 where: bonds (distance) C4'-P energy: -57.395 bonds (distance) P-C4' energy: -53.026 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -769.167185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.167185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.167185 (E_RNA) where: Base-Base interactions energy: -424.127 where: short stacking energy: -182.072 Base-Backbone interact. energy: -1.372 local terms energy: -208.667651 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -53.263 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1071.518223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.518223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.318223 (E_RNA) where: Base-Base interactions energy: -613.209 where: short stacking energy: -271.331 Base-Backbone interact. energy: 0.000 local terms energy: -316.109940 where: bonds (distance) C4'-P energy: -60.556 bonds (distance) P-C4' energy: -66.123 flat angles C4'-P-C4' energy: -68.211 flat angles P-C4'-P energy: -46.200 tors. eta vs tors. theta energy: -75.021 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1052.502823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.502823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.502823 (E_RNA) where: Base-Base interactions energy: -615.537 where: short stacking energy: -254.719 Base-Backbone interact. energy: -1.802 local terms energy: -291.164038 where: bonds (distance) C4'-P energy: -50.256 bonds (distance) P-C4' energy: -57.350 flat angles C4'-P-C4' energy: -63.582 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -83.172 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -995.147851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.147851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.947851 (E_RNA) where: Base-Base interactions energy: -562.461 where: short stacking energy: -256.510 Base-Backbone interact. energy: -0.330 local terms energy: -290.156613 where: bonds (distance) C4'-P energy: -55.927 bonds (distance) P-C4' energy: -58.058 flat angles C4'-P-C4' energy: -65.387 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -74.438 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -972.020891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.020891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.020891 (E_RNA) where: Base-Base interactions energy: -559.691 where: short stacking energy: -249.529 Base-Backbone interact. energy: -1.033 local terms energy: -267.296484 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -57.694 flat angles P-C4'-P energy: -41.587 tors. eta vs tors. theta energy: -77.422 Dist. restrs. and SS energy: -144.000 (S_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: 248 Temperature: 1.100000 Total energy: -958.201914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.201914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.801914 (E_RNA) where: Base-Base interactions energy: -565.784 where: short stacking energy: -252.836 Base-Backbone interact. energy: -1.564 local terms energy: -250.454543 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -59.222 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -69.008 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -863.918750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.918750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.318750 (E_RNA) where: Base-Base interactions energy: -474.128 where: short stacking energy: -203.836 Base-Backbone interact. energy: -1.187 local terms energy: -250.004329 where: bonds (distance) C4'-P energy: -48.691 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -58.636 flat angles P-C4'-P energy: -40.207 tors. eta vs tors. theta energy: -59.294 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -850.337090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.337090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.537090 (E_RNA) where: Base-Base interactions energy: -481.494 where: short stacking energy: -214.381 Base-Backbone interact. energy: -0.603 local terms energy: -231.440530 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -57.109 flat angles C4'-P-C4' energy: -51.892 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -53.936 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -786.086828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.086828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.286828 (E_RNA) where: Base-Base interactions energy: -419.394 where: short stacking energy: -180.679 Base-Backbone interact. energy: -1.095 local terms energy: -228.797305 where: bonds (distance) C4'-P energy: -50.006 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -766.777610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.777610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.177610 (E_RNA) where: Base-Base interactions energy: -390.688 where: short stacking energy: -163.141 Base-Backbone interact. energy: -0.825 local terms energy: -236.664503 where: bonds (distance) C4'-P energy: -51.486 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -52.706 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -727.479150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.479150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.879150 (E_RNA) where: Base-Base interactions energy: -399.267 where: short stacking energy: -157.254 Base-Backbone interact. energy: -0.586 local terms energy: -189.025927 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -44.206 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1085.842429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.842429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.642429 (E_RNA) where: Base-Base interactions energy: -629.120 where: short stacking energy: -278.783 Base-Backbone interact. energy: -0.612 local terms energy: -313.910999 where: bonds (distance) C4'-P energy: -56.901 bonds (distance) P-C4' energy: -64.728 flat angles C4'-P-C4' energy: -64.627 flat angles P-C4'-P energy: -49.898 tors. eta vs tors. theta energy: -77.757 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1029.562267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.562267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.562267 (E_RNA) where: Base-Base interactions energy: -597.488 where: short stacking energy: -251.064 Base-Backbone interact. energy: -1.878 local terms energy: -286.196151 where: bonds (distance) C4'-P energy: -55.724 bonds (distance) P-C4' energy: -52.478 flat angles C4'-P-C4' energy: -60.550 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -81.211 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -979.676991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.676991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.876991 (E_RNA) where: Base-Base interactions energy: -569.734 where: short stacking energy: -259.287 Base-Backbone interact. energy: 1.454 local terms energy: -274.596964 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -52.447 flat angles C4'-P-C4' energy: -57.657 flat angles P-C4'-P energy: -44.972 tors. eta vs tors. theta energy: -82.438 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -981.118509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.118509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.918509 (E_RNA) where: Base-Base interactions energy: -558.837 where: short stacking energy: -249.832 Base-Backbone interact. energy: -0.597 local terms energy: -279.484681 where: bonds (distance) C4'-P energy: -52.000 bonds (distance) P-C4' energy: -50.040 flat angles C4'-P-C4' energy: -65.894 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -77.909 Dist. restrs. and SS energy: -142.200 (S_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: 249 Temperature: 1.100000 Total energy: -970.519348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.519348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.319348 (E_RNA) where: Base-Base interactions energy: -546.130 where: short stacking energy: -222.712 Base-Backbone interact. energy: -0.842 local terms energy: -281.347410 where: bonds (distance) C4'-P energy: -60.094 bonds (distance) P-C4' energy: -56.222 flat angles C4'-P-C4' energy: -53.071 flat angles P-C4'-P energy: -41.013 tors. eta vs tors. theta energy: -70.949 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -876.353771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.353771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.153771 (E_RNA) where: Base-Base interactions energy: -483.060 where: short stacking energy: -213.611 Base-Backbone interact. energy: 0.091 local terms energy: -251.184596 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -54.322 flat angles C4'-P-C4' energy: -56.484 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -54.662 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -855.748235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.748235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.548235 (E_RNA) where: Base-Base interactions energy: -466.553 where: short stacking energy: -201.238 Base-Backbone interact. energy: -1.701 local terms energy: -245.294384 where: bonds (distance) C4'-P energy: -53.848 bonds (distance) P-C4' energy: -56.727 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -55.934 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -802.155968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.155968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.955968 (E_RNA) where: Base-Base interactions energy: -440.105 where: short stacking energy: -191.229 Base-Backbone interact. energy: 3.235 local terms energy: -223.086116 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -49.626 flat angles P-C4'-P energy: -35.125 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -754.272390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.272390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.072390 (E_RNA) where: Base-Base interactions energy: -413.090 where: short stacking energy: -172.433 Base-Backbone interact. energy: 1.057 local terms energy: -200.039809 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -753.939599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.939599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.139599 (E_RNA) where: Base-Base interactions energy: -400.586 where: short stacking energy: -158.788 Base-Backbone interact. energy: 0.909 local terms energy: -217.463382 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -50.788 flat angles C4'-P-C4' energy: -46.581 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -39.584 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1073.611475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.611475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.611475 (E_RNA) where: Base-Base interactions energy: -646.875 where: short stacking energy: -290.474 Base-Backbone interact. energy: 0.286 local terms energy: -283.022509 where: bonds (distance) C4'-P energy: -50.142 bonds (distance) P-C4' energy: -60.169 flat angles C4'-P-C4' energy: -63.001 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -76.025 Dist. restrs. and SS energy: -144.000 (S_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: 250 Temperature: 0.950000 Total energy: -1053.715114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.715114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.715114 (E_RNA) where: Base-Base interactions energy: -616.405 where: short stacking energy: -278.759 Base-Backbone interact. energy: -0.136 local terms energy: -293.174238 where: bonds (distance) C4'-P energy: -50.104 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -65.595 flat angles P-C4'-P energy: -39.291 tors. eta vs tors. theta energy: -87.005 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1012.149733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.149733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.949733 (E_RNA) where: Base-Base interactions energy: -577.743 where: short stacking energy: -276.748 Base-Backbone interact. energy: -1.160 local terms energy: -291.046869 where: bonds (distance) C4'-P energy: -56.636 bonds (distance) P-C4' energy: -56.254 flat angles C4'-P-C4' energy: -61.458 flat angles P-C4'-P energy: -43.827 tors. eta vs tors. theta energy: -72.872 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -979.328752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.328752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.528752 (E_RNA) where: Base-Base interactions energy: -548.534 where: short stacking energy: -246.914 Base-Backbone interact. energy: -0.388 local terms energy: -293.606683 where: bonds (distance) C4'-P energy: -57.894 bonds (distance) P-C4' energy: -56.412 flat angles C4'-P-C4' energy: -63.131 flat angles P-C4'-P energy: -44.643 tors. eta vs tors. theta energy: -71.527 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -975.430323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.430323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.430323 (E_RNA) where: Base-Base interactions energy: -547.126 where: short stacking energy: -253.942 Base-Backbone interact. energy: 0.033 local terms energy: -284.337419 where: bonds (distance) C4'-P energy: -51.298 bonds (distance) P-C4' energy: -53.874 flat angles C4'-P-C4' energy: -62.467 flat angles P-C4'-P energy: -43.386 tors. eta vs tors. theta energy: -73.312 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -888.320948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.320948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.320948 (E_RNA) where: Base-Base interactions energy: -507.503 where: short stacking energy: -221.119 Base-Backbone interact. energy: 0.021 local terms energy: -236.839401 where: bonds (distance) C4'-P energy: -47.685 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -65.857 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -823.153064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.153064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.953064 (E_RNA) where: Base-Base interactions energy: -451.565 where: short stacking energy: -201.821 Base-Backbone interact. energy: -0.283 local terms energy: -229.105592 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -39.049 tors. eta vs tors. theta energy: -54.238 Dist. restrs. and SS energy: -142.200 (S_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: 250 Temperature: 1.250000 Total energy: -840.876911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.876911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.076911 (E_RNA) where: Base-Base interactions energy: -465.689 where: short stacking energy: -210.187 Base-Backbone interact. energy: -0.491 local terms energy: -237.897197 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -46.289 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -39.875 tors. eta vs tors. theta energy: -58.385 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -784.070948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.070948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.070948 (E_RNA) where: Base-Base interactions energy: -437.490 where: short stacking energy: -196.341 Base-Backbone interact. energy: -1.059 local terms energy: -201.521636 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -49.135 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: -144.000 (S_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: 250 Temperature: 1.350000 Total energy: -738.987425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.987425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.787425 (E_RNA) where: Base-Base interactions energy: -400.239 where: short stacking energy: -168.920 Base-Backbone interact. energy: 3.022 local terms energy: -199.571263 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1090.012695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.012695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.012695 (E_RNA) where: Base-Base interactions energy: -642.659 where: short stacking energy: -270.171 Base-Backbone interact. energy: 2.842 local terms energy: -306.196208 where: bonds (distance) C4'-P energy: -64.811 bonds (distance) P-C4' energy: -54.027 flat angles C4'-P-C4' energy: -63.175 flat angles P-C4'-P energy: -46.678 tors. eta vs tors. theta energy: -77.505 Dist. restrs. and SS energy: -144.000 (S_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: 251 Temperature: 0.950000 Total energy: -1054.878805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.878805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.678805 (E_RNA) where: Base-Base interactions energy: -622.156 where: short stacking energy: -287.831 Base-Backbone interact. energy: -0.507 local terms energy: -290.015790 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -56.701 flat angles C4'-P-C4' energy: -60.726 flat angles P-C4'-P energy: -43.022 tors. eta vs tors. theta energy: -88.495 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -990.151597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.151597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.151597 (E_RNA) where: Base-Base interactions energy: -565.883 where: short stacking energy: -255.778 Base-Backbone interact. energy: -0.022 local terms energy: -280.246154 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -56.166 flat angles C4'-P-C4' energy: -55.203 flat angles P-C4'-P energy: -40.663 tors. eta vs tors. theta energy: -77.976 Dist. restrs. and SS energy: -144.000 (S_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: 251 Temperature: 1.050000 Total energy: -977.052116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.052116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.852116 (E_RNA) where: Base-Base interactions energy: -563.484 where: short stacking energy: -249.350 Base-Backbone interact. energy: -0.061 local terms energy: -271.306758 where: bonds (distance) C4'-P energy: -48.620 bonds (distance) P-C4' energy: -52.597 flat angles C4'-P-C4' energy: -57.638 flat angles P-C4'-P energy: -36.464 tors. eta vs tors. theta energy: -75.988 Dist. restrs. and SS energy: -142.200 (S_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: 251 Temperature: 1.100000 Total energy: -931.686308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.686308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.486308 (E_RNA) where: Base-Base interactions energy: -535.393 where: short stacking energy: -237.254 Base-Backbone interact. energy: 0.517 local terms energy: -254.610803 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -55.016 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -43.659 tors. eta vs tors. theta energy: -65.707 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -920.074532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.074532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.074532 (E_RNA) where: Base-Base interactions energy: -520.525 where: short stacking energy: -233.657 Base-Backbone interact. energy: 3.325 local terms energy: -258.874584 where: bonds (distance) C4'-P energy: -49.290 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -63.495 flat angles P-C4'-P energy: -41.003 tors. eta vs tors. theta energy: -62.148 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -790.709775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.709775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.309775 (E_RNA) where: Base-Base interactions energy: -433.277 where: short stacking energy: -170.808 Base-Backbone interact. energy: -1.482 local terms energy: -215.551111 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -44.268 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -42.657 Dist. restrs. and SS energy: -140.400 (S_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: 251 Temperature: 1.250000 Total energy: -837.948199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.948199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.548199 (E_RNA) where: Base-Base interactions energy: -465.899 where: short stacking energy: -206.938 Base-Backbone interact. energy: -1.768 local terms energy: -229.880948 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -54.445 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -63.459 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -778.963038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.963038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.563038 (E_RNA) where: Base-Base interactions energy: -420.240 where: short stacking energy: -192.778 Base-Backbone interact. energy: -0.769 local terms energy: -226.554492 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -55.592 flat angles C4'-P-C4' energy: -60.651 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -44.101 Dist. restrs. and SS energy: -131.400 (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: 251 Temperature: 1.350000 Total energy: -736.064562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.064562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.664562 (E_RNA) where: Base-Base interactions energy: -392.924 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.727 local terms energy: -202.014354 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -49.044 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -33.690 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1103.652511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.652511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.452511 (E_RNA) where: Base-Base interactions energy: -653.349 where: short stacking energy: -280.217 Base-Backbone interact. energy: -1.340 local terms energy: -306.763223 where: bonds (distance) C4'-P energy: -60.954 bonds (distance) P-C4' energy: -58.249 flat angles C4'-P-C4' energy: -62.958 flat angles P-C4'-P energy: -42.065 tors. eta vs tors. theta energy: -82.537 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1051.382630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.382630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.382630 (E_RNA) where: Base-Base interactions energy: -610.695 where: short stacking energy: -270.831 Base-Backbone interact. energy: -0.612 local terms energy: -296.075342 where: bonds (distance) C4'-P energy: -53.958 bonds (distance) P-C4' energy: -58.297 flat angles C4'-P-C4' energy: -66.850 flat angles P-C4'-P energy: -42.586 tors. eta vs tors. theta energy: -74.384 Dist. restrs. and SS energy: -144.000 (S_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: 252 Temperature: 1.000000 Total energy: -991.801977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.801977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.601977 (E_RNA) where: Base-Base interactions energy: -563.377 where: short stacking energy: -234.667 Base-Backbone interact. energy: -1.199 local terms energy: -285.025478 where: bonds (distance) C4'-P energy: -51.869 bonds (distance) P-C4' energy: -56.279 flat angles C4'-P-C4' energy: -62.174 flat angles P-C4'-P energy: -45.599 tors. eta vs tors. theta energy: -69.105 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -984.574318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.574318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.974318 (E_RNA) where: Base-Base interactions energy: -558.936 where: short stacking energy: -258.111 Base-Backbone interact. energy: 0.480 local terms energy: -287.517999 where: bonds (distance) C4'-P energy: -50.414 bonds (distance) P-C4' energy: -51.923 flat angles C4'-P-C4' energy: -69.731 flat angles P-C4'-P energy: -37.397 tors. eta vs tors. theta energy: -78.053 Dist. restrs. and SS energy: -138.600 (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: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -960.633925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.633925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.233925 (E_RNA) where: Base-Base interactions energy: -549.401 where: short stacking energy: -254.532 Base-Backbone interact. energy: -0.630 local terms energy: -270.203472 where: bonds (distance) C4'-P energy: -55.235 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -52.856 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -77.074 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -901.597403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.597403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.197403 (E_RNA) where: Base-Base interactions energy: -512.433 where: short stacking energy: -235.704 Base-Backbone interact. energy: -0.000 local terms energy: -248.764367 where: bonds (distance) C4'-P energy: -49.544 bonds (distance) P-C4' energy: -50.041 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -37.549 tors. eta vs tors. theta energy: -61.921 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -850.242463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.242463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.642463 (E_RNA) where: Base-Base interactions energy: -459.320 where: short stacking energy: -208.200 Base-Backbone interact. energy: -0.483 local terms energy: -251.838817 where: bonds (distance) C4'-P energy: -51.897 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -64.223 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -54.287 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -795.250089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.250089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.050089 (E_RNA) where: Base-Base interactions energy: -433.438 where: short stacking energy: -184.968 Base-Backbone interact. energy: -1.000 local terms energy: -218.612166 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -54.036 flat angles C4'-P-C4' energy: -57.740 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -33.928 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -761.772479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.772479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.572479 (E_RNA) where: Base-Base interactions energy: -405.352 where: short stacking energy: -173.103 Base-Backbone interact. energy: -1.034 local terms energy: -222.186507 where: bonds (distance) C4'-P energy: -48.902 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -770.841274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.841274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.041274 (E_RNA) where: Base-Base interactions energy: -412.253 where: short stacking energy: -175.248 Base-Backbone interact. energy: -1.137 local terms energy: -220.651237 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -59.790 flat angles C4'-P-C4' energy: -47.338 flat angles P-C4'-P energy: -36.959 tors. eta vs tors. theta energy: -34.636 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1078.032736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.032736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.432736 (E_RNA) where: Base-Base interactions energy: -638.991 where: short stacking energy: -282.700 Base-Backbone interact. energy: -0.099 local terms energy: -300.343148 where: bonds (distance) C4'-P energy: -54.729 bonds (distance) P-C4' energy: -61.984 flat angles C4'-P-C4' energy: -63.943 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -81.625 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1031.392345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.392345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.192345 (E_RNA) where: Base-Base interactions energy: -588.438 where: short stacking energy: -268.876 Base-Backbone interact. energy: -0.954 local terms energy: -299.800680 where: bonds (distance) C4'-P energy: -55.153 bonds (distance) P-C4' energy: -57.789 flat angles C4'-P-C4' energy: -59.645 flat angles P-C4'-P energy: -47.800 tors. eta vs tors. theta energy: -79.414 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1016.355497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.355497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.955497 (E_RNA) where: Base-Base interactions energy: -586.781 where: short stacking energy: -256.761 Base-Backbone interact. energy: 1.095 local terms energy: -290.270006 where: bonds (distance) C4'-P energy: -59.644 bonds (distance) P-C4' energy: -58.287 flat angles C4'-P-C4' energy: -63.779 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -77.046 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -992.613901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.613901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.413901 (E_RNA) where: Base-Base interactions energy: -573.854 where: short stacking energy: -260.704 Base-Backbone interact. energy: 1.501 local terms energy: -278.060978 where: bonds (distance) C4'-P energy: -55.016 bonds (distance) P-C4' energy: -52.611 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -43.700 tors. eta vs tors. theta energy: -73.014 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -953.976328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.976328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.776328 (E_RNA) where: Base-Base interactions energy: -549.757 where: short stacking energy: -238.772 Base-Backbone interact. energy: 0.731 local terms energy: -262.750325 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -61.420 flat angles P-C4'-P energy: -40.573 tors. eta vs tors. theta energy: -65.333 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -945.844479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.844479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.044479 (E_RNA) where: Base-Base interactions energy: -536.221 where: short stacking energy: -239.960 Base-Backbone interact. energy: -0.475 local terms energy: -272.348531 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -56.044 flat angles C4'-P-C4' energy: -60.503 flat angles P-C4'-P energy: -44.278 tors. eta vs tors. theta energy: -64.596 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -835.856106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.856106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.256106 (E_RNA) where: Base-Base interactions energy: -449.883 where: short stacking energy: -197.035 Base-Backbone interact. energy: -0.741 local terms energy: -246.632086 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -56.385 flat angles C4'-P-C4' energy: -57.874 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -55.467 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -814.316228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.316228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.116228 (E_RNA) where: Base-Base interactions energy: -449.908 where: short stacking energy: -192.847 Base-Backbone interact. energy: -0.785 local terms energy: -221.424180 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -772.721424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.721424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.521424 (E_RNA) where: Base-Base interactions energy: -433.270 where: short stacking energy: -187.329 Base-Backbone interact. energy: 1.440 local terms energy: -207.691380 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -38.750 flat angles C4'-P-C4' energy: -55.226 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -755.411970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.411970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.611970 (E_RNA) where: Base-Base interactions energy: -401.070 where: short stacking energy: -171.422 Base-Backbone interact. energy: -1.014 local terms energy: -216.527753 where: bonds (distance) C4'-P energy: -51.698 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -43.759 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1080.901597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.901597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.701597 (E_RNA) where: Base-Base interactions energy: -648.608 where: short stacking energy: -278.548 Base-Backbone interact. energy: -0.512 local terms energy: -289.582087 where: bonds (distance) C4'-P energy: -58.773 bonds (distance) P-C4' energy: -54.552 flat angles C4'-P-C4' energy: -55.978 flat angles P-C4'-P energy: -39.626 tors. eta vs tors. theta energy: -80.653 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1033.536945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.536945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.536945 (E_RNA) where: Base-Base interactions energy: -605.388 where: short stacking energy: -263.386 Base-Backbone interact. energy: -0.043 local terms energy: -284.106445 where: bonds (distance) C4'-P energy: -52.148 bonds (distance) P-C4' energy: -52.115 flat angles C4'-P-C4' energy: -61.200 flat angles P-C4'-P energy: -36.912 tors. eta vs tors. theta energy: -81.731 Dist. restrs. and SS energy: -144.000 (S_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: 254 Temperature: 1.000000 Total energy: -1029.650004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.650004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.850004 (E_RNA) where: Base-Base interactions energy: -600.622 where: short stacking energy: -268.553 Base-Backbone interact. energy: -1.046 local terms energy: -291.181647 where: bonds (distance) C4'-P energy: -49.631 bonds (distance) P-C4' energy: -58.775 flat angles C4'-P-C4' energy: -55.866 flat angles P-C4'-P energy: -41.310 tors. eta vs tors. theta energy: -85.600 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -974.063301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.063301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.663301 (E_RNA) where: Base-Base interactions energy: -565.952 where: short stacking energy: -250.817 Base-Backbone interact. energy: -0.157 local terms energy: -267.554315 where: bonds (distance) C4'-P energy: -56.509 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -73.336 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -949.272796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.272796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.072796 (E_RNA) where: Base-Base interactions energy: -535.365 where: short stacking energy: -231.787 Base-Backbone interact. energy: -1.270 local terms energy: -270.438200 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -55.472 flat angles C4'-P-C4' energy: -59.847 flat angles P-C4'-P energy: -41.141 tors. eta vs tors. theta energy: -69.272 Dist. restrs. and SS energy: -142.200 (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: 254 Temperature: 1.150000 Total energy: -891.019111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.019111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.019111 (E_RNA) where: Base-Base interactions energy: -509.179 where: short stacking energy: -227.410 Base-Backbone interact. energy: -0.709 local terms energy: -237.131131 where: bonds (distance) C4'-P energy: -48.939 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -51.039 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -68.888 Dist. restrs. and SS energy: -144.000 (S_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: 254 Temperature: 1.200000 Total energy: -859.047903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.047903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.847903 (E_RNA) where: Base-Base interactions energy: -474.692 where: short stacking energy: -199.921 Base-Backbone interact. energy: -0.908 local terms energy: -241.247803 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -40.230 tors. eta vs tors. theta energy: -61.046 Dist. restrs. and SS energy: -142.200 (S_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: 254 Temperature: 1.250000 Total energy: -807.947039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.947039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.147039 (E_RNA) where: Base-Base interactions energy: -447.711 where: short stacking energy: -175.934 Base-Backbone interact. energy: -0.714 local terms energy: -222.722181 where: bonds (distance) C4'-P energy: -49.621 bonds (distance) P-C4' energy: -48.824 flat angles C4'-P-C4' energy: -51.652 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: -136.800 (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: 254 Temperature: 1.300000 Total energy: -771.795317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.795317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.595317 (E_RNA) where: Base-Base interactions energy: -421.953 where: short stacking energy: -182.806 Base-Backbone interact. energy: -0.192 local terms energy: -207.451076 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -45.084 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -772.347416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.347416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.547416 (E_RNA) where: Base-Base interactions energy: -413.509 where: short stacking energy: -178.203 Base-Backbone interact. energy: 0.012 local terms energy: -222.050151 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -55.338 flat angles P-C4'-P energy: -41.646 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1073.807613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.807613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.607613 (E_RNA) where: Base-Base interactions energy: -645.007 where: short stacking energy: -286.711 Base-Backbone interact. energy: -1.095 local terms energy: -285.505828 where: bonds (distance) C4'-P energy: -55.767 bonds (distance) P-C4' energy: -59.536 flat angles C4'-P-C4' energy: -59.549 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -76.096 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1035.205010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.205010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.005010 (E_RNA) where: Base-Base interactions energy: -588.917 where: short stacking energy: -262.190 Base-Backbone interact. energy: -1.045 local terms energy: -303.043790 where: bonds (distance) C4'-P energy: -60.506 bonds (distance) P-C4' energy: -61.970 flat angles C4'-P-C4' energy: -61.600 flat angles P-C4'-P energy: -37.406 tors. eta vs tors. theta energy: -81.562 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1036.198131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.198131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.798131 (E_RNA) where: Base-Base interactions energy: -611.958 where: short stacking energy: -267.093 Base-Backbone interact. energy: -0.433 local terms energy: -283.406472 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -51.718 flat angles C4'-P-C4' energy: -64.064 flat angles P-C4'-P energy: -43.701 tors. eta vs tors. theta energy: -80.985 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -970.079534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.079534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.879534 (E_RNA) where: Base-Base interactions energy: -560.585 where: short stacking energy: -244.499 Base-Backbone interact. energy: -0.662 local terms energy: -266.633073 where: bonds (distance) C4'-P energy: -50.485 bonds (distance) P-C4' energy: -53.137 flat angles C4'-P-C4' energy: -61.857 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -69.657 Dist. restrs. and SS energy: -142.200 (S_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: -956.562635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.562635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.962635 (E_RNA) where: Base-Base interactions energy: -545.633 where: short stacking energy: -257.292 Base-Backbone interact. energy: -1.070 local terms energy: -271.259375 where: bonds (distance) C4'-P energy: -50.940 bonds (distance) P-C4' energy: -51.444 flat angles C4'-P-C4' energy: -55.832 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -73.406 Dist. restrs. and SS energy: -138.600 (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: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -876.516960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.516960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.316960 (E_RNA) where: Base-Base interactions energy: -496.568 where: short stacking energy: -219.018 Base-Backbone interact. energy: -1.329 local terms energy: -236.420023 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -53.491 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -61.018 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -911.024538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.024538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.024538 (E_RNA) where: Base-Base interactions energy: -522.307 where: short stacking energy: -226.514 Base-Backbone interact. energy: -1.046 local terms energy: -243.671945 where: bonds (distance) C4'-P energy: -53.303 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -65.458 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -792.054985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.054985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.854985 (E_RNA) where: Base-Base interactions energy: -433.082 where: short stacking energy: -176.574 Base-Backbone interact. energy: 4.201 local terms energy: -220.973424 where: bonds (distance) C4'-P energy: -41.102 bonds (distance) P-C4' energy: -52.156 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -41.466 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -777.974320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.974320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.574320 (E_RNA) where: Base-Base interactions energy: -451.093 where: short stacking energy: -186.577 Base-Backbone interact. energy: 7.302 local terms energy: -193.783471 where: bonds (distance) C4'-P energy: -52.204 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -725.915180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.915180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.515180 (E_RNA) where: Base-Base interactions energy: -367.452 where: short stacking energy: -153.818 Base-Backbone interact. energy: -1.500 local terms energy: -216.563644 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1066.955296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.955296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.755296 (E_RNA) where: Base-Base interactions energy: -644.024 where: short stacking energy: -272.089 Base-Backbone interact. energy: 1.118 local terms energy: -281.848759 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -62.379 flat angles C4'-P-C4' energy: -56.257 flat angles P-C4'-P energy: -46.593 tors. eta vs tors. theta energy: -71.411 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1065.879908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.879908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.879908 (E_RNA) where: Base-Base interactions energy: -617.985 where: short stacking energy: -276.912 Base-Backbone interact. energy: -0.739 local terms energy: -303.155854 where: bonds (distance) C4'-P energy: -54.962 bonds (distance) P-C4' energy: -52.281 flat angles C4'-P-C4' energy: -63.976 flat angles P-C4'-P energy: -44.779 tors. eta vs tors. theta energy: -87.157 Dist. restrs. and SS energy: -144.000 (S_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: 256 Temperature: 1.000000 Total energy: -1045.034402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.034402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.834402 (E_RNA) where: Base-Base interactions energy: -613.972 where: short stacking energy: -268.123 Base-Backbone interact. energy: -0.579 local terms energy: -288.283271 where: bonds (distance) C4'-P energy: -54.848 bonds (distance) P-C4' energy: -51.091 flat angles C4'-P-C4' energy: -60.643 flat angles P-C4'-P energy: -47.690 tors. eta vs tors. theta energy: -74.011 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -976.950035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.950035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.950035 (E_RNA) where: Base-Base interactions energy: -566.217 where: short stacking energy: -254.241 Base-Backbone interact. energy: -0.987 local terms energy: -265.746471 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -55.402 flat angles C4'-P-C4' energy: -55.074 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -77.291 Dist. restrs. and SS energy: -144.000 (S_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: -952.621311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.621311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.421311 (E_RNA) where: Base-Base interactions energy: -537.560 where: short stacking energy: -226.789 Base-Backbone interact. energy: -1.463 local terms energy: -271.398063 where: bonds (distance) C4'-P energy: -49.086 bonds (distance) P-C4' energy: -57.293 flat angles C4'-P-C4' energy: -58.058 flat angles P-C4'-P energy: -40.995 tors. eta vs tors. theta energy: -65.966 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -902.956546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.956546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.556546 (E_RNA) where: Base-Base interactions energy: -517.448 where: short stacking energy: -215.641 Base-Backbone interact. energy: -1.035 local terms energy: -244.074188 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -57.422 flat angles P-C4'-P energy: -39.557 tors. eta vs tors. theta energy: -62.705 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -802.933347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.933347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.733347 (E_RNA) where: Base-Base interactions energy: -440.454 where: short stacking energy: -194.131 Base-Backbone interact. energy: -1.268 local terms energy: -219.011146 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -53.163 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -53.834 Dist. restrs. and SS energy: -142.200 (S_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: 256 Temperature: 1.250000 Total energy: -840.702295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.702295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.702295 (E_RNA) where: Base-Base interactions energy: -467.960 where: short stacking energy: -197.575 Base-Backbone interact. energy: -0.668 local terms energy: -237.074073 where: bonds (distance) C4'-P energy: -50.777 bonds (distance) P-C4' energy: -59.773 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: -135.000 (S_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: 256 Temperature: 1.300000 Total energy: -797.473030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.473030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.473030 (E_RNA) where: Base-Base interactions energy: -448.403 where: short stacking energy: -188.494 Base-Backbone interact. energy: 0.417 local terms energy: -205.487475 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -52.625 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -722.886711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.886711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.686711 (E_RNA) where: Base-Base interactions energy: -398.471 where: short stacking energy: -155.398 Base-Backbone interact. energy: -0.854 local terms energy: -181.362599 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -41.128 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1055.964106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.964106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.964106 (E_RNA) where: Base-Base interactions energy: -618.317 where: short stacking energy: -273.039 Base-Backbone interact. energy: -0.403 local terms energy: -293.244219 where: bonds (distance) C4'-P energy: -63.046 bonds (distance) P-C4' energy: -54.296 flat angles C4'-P-C4' energy: -64.409 flat angles P-C4'-P energy: -38.821 tors. eta vs tors. theta energy: -72.673 Dist. restrs. and SS energy: -144.000 (S_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: 257 Temperature: 0.950000 Total energy: -1047.595617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.595617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.595617 (E_RNA) where: Base-Base interactions energy: -602.191 where: short stacking energy: -280.395 Base-Backbone interact. energy: -1.270 local terms energy: -300.134687 where: bonds (distance) C4'-P energy: -55.751 bonds (distance) P-C4' energy: -50.307 flat angles C4'-P-C4' energy: -65.125 flat angles P-C4'-P energy: -43.010 tors. eta vs tors. theta energy: -85.941 Dist. restrs. and SS energy: -144.000 (S_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: 257 Temperature: 1.000000 Total energy: -1041.791783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.791783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.791783 (E_RNA) where: Base-Base interactions energy: -600.622 where: short stacking energy: -263.476 Base-Backbone interact. energy: -0.265 local terms energy: -296.904863 where: bonds (distance) C4'-P energy: -53.685 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -61.453 flat angles P-C4'-P energy: -47.409 tors. eta vs tors. theta energy: -84.129 Dist. restrs. and SS energy: -144.000 (S_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: 257 Temperature: 1.050000 Total energy: -959.945101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.945101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.945101 (E_RNA) where: Base-Base interactions energy: -540.263 where: short stacking energy: -233.056 Base-Backbone interact. energy: 0.471 local terms energy: -276.153706 where: bonds (distance) C4'-P energy: -53.030 bonds (distance) P-C4' energy: -57.547 flat angles C4'-P-C4' energy: -65.299 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -65.432 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -961.159913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.159913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.759913 (E_RNA) where: Base-Base interactions energy: -533.077 where: short stacking energy: -243.087 Base-Backbone interact. energy: -0.649 local terms energy: -287.033838 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -58.799 flat angles C4'-P-C4' energy: -66.519 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -77.567 Dist. restrs. and SS energy: -140.400 (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: 257 Temperature: 1.150000 Total energy: -904.936657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.936657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.336657 (E_RNA) where: Base-Base interactions energy: -497.174 where: short stacking energy: -229.633 Base-Backbone interact. energy: -0.428 local terms energy: -268.734745 where: bonds (distance) C4'-P energy: -51.912 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -56.499 flat angles P-C4'-P energy: -40.110 tors. eta vs tors. theta energy: -70.023 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -799.012032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.012032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.012032 (E_RNA) where: Base-Base interactions energy: -421.983 where: short stacking energy: -178.224 Base-Backbone interact. energy: -0.696 local terms energy: -232.333309 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -58.259 flat angles C4'-P-C4' energy: -53.178 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: -144.000 (S_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: 257 Temperature: 1.250000 Total energy: -833.433439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.433439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.833439 (E_RNA) where: Base-Base interactions energy: -458.125 where: short stacking energy: -207.805 Base-Backbone interact. energy: 2.285 local terms energy: -238.993776 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -58.555 flat angles P-C4'-P energy: -38.705 tors. eta vs tors. theta energy: -55.247 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -799.481648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.481648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.681648 (E_RNA) where: Base-Base interactions energy: -433.561 where: short stacking energy: -183.910 Base-Backbone interact. energy: 0.244 local terms energy: -229.364487 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -52.090 flat angles C4'-P-C4' energy: -49.807 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -55.077 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -748.806912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.806912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.606912 (E_RNA) where: Base-Base interactions energy: -396.867 where: short stacking energy: -154.178 Base-Backbone interact. energy: 1.803 local terms energy: -211.543124 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -50.963 flat angles C4'-P-C4' energy: -51.597 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1064.719096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.719096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.719096 (E_RNA) where: Base-Base interactions energy: -616.566 where: short stacking energy: -271.237 Base-Backbone interact. energy: -0.232 local terms energy: -303.921150 where: bonds (distance) C4'-P energy: -52.872 bonds (distance) P-C4' energy: -54.478 flat angles C4'-P-C4' energy: -67.487 flat angles P-C4'-P energy: -45.562 tors. eta vs tors. theta energy: -83.521 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1049.041861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.041861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.041861 (E_RNA) where: Base-Base interactions energy: -606.169 where: short stacking energy: -275.554 Base-Backbone interact. energy: -0.881 local terms energy: -297.991983 where: bonds (distance) C4'-P energy: -52.732 bonds (distance) P-C4' energy: -60.149 flat angles C4'-P-C4' energy: -65.522 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -81.043 Dist. restrs. and SS energy: -144.000 (S_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: 258 Temperature: 1.000000 Total energy: -1044.780921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.780921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.780921 (E_RNA) where: Base-Base interactions energy: -610.785 where: short stacking energy: -270.838 Base-Backbone interact. energy: -0.356 local terms energy: -289.639949 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -64.192 flat angles P-C4'-P energy: -45.181 tors. eta vs tors. theta energy: -86.022 Dist. restrs. and SS energy: -144.000 (S_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: 258 Temperature: 1.050000 Total energy: -979.141156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.141156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.741156 (E_RNA) where: Base-Base interactions energy: -562.576 where: short stacking energy: -252.823 Base-Backbone interact. energy: -1.434 local terms energy: -274.730825 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -58.898 flat angles C4'-P-C4' energy: -64.082 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -78.300 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -951.682025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.682025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.282025 (E_RNA) where: Base-Base interactions energy: -515.777 where: short stacking energy: -245.759 Base-Backbone interact. energy: -0.654 local terms energy: -294.851682 where: bonds (distance) C4'-P energy: -50.901 bonds (distance) P-C4' energy: -57.852 flat angles C4'-P-C4' energy: -61.885 flat angles P-C4'-P energy: -49.939 tors. eta vs tors. theta energy: -74.275 Dist. restrs. and SS energy: -140.400 (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: 258 Temperature: 1.150000 Total energy: -903.447444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.447444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.447444 (E_RNA) where: Base-Base interactions energy: -508.277 where: short stacking energy: -213.890 Base-Backbone interact. energy: 1.463 local terms energy: -252.633248 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -50.366 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -38.636 tors. eta vs tors. theta energy: -62.930 Dist. restrs. and SS energy: -144.000 (S_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: 258 Temperature: 1.200000 Total energy: -843.429423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.429423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.229423 (E_RNA) where: Base-Base interactions energy: -459.964 where: short stacking energy: -200.165 Base-Backbone interact. energy: -2.544 local terms energy: -238.721371 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -53.255 flat angles C4'-P-C4' energy: -57.451 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -53.479 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -816.062182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.062182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.462182 (E_RNA) where: Base-Base interactions energy: -435.274 where: short stacking energy: -192.532 Base-Backbone interact. energy: -1.939 local terms energy: -240.248998 where: bonds (distance) C4'-P energy: -54.524 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -67.189 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -764.770369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.770369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.370369 (E_RNA) where: Base-Base interactions energy: -404.390 where: short stacking energy: -157.889 Base-Backbone interact. energy: 0.015 local terms energy: -228.995889 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -49.442 flat angles C4'-P-C4' energy: -54.434 flat angles P-C4'-P energy: -37.277 tors. eta vs tors. theta energy: -45.443 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -732.314120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.314120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.714120 (E_RNA) where: Base-Base interactions energy: -391.663 where: short stacking energy: -154.972 Base-Backbone interact. energy: -2.416 local terms energy: -199.634123 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -47.135 flat angles C4'-P-C4' energy: -47.677 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -34.985 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1075.277284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.277284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.477284 (E_RNA) where: Base-Base interactions energy: -628.961 where: short stacking energy: -285.610 Base-Backbone interact. energy: -0.417 local terms energy: -309.099333 where: bonds (distance) C4'-P energy: -53.740 bonds (distance) P-C4' energy: -60.894 flat angles C4'-P-C4' energy: -65.532 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -91.721 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1042.587077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.587077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.387077 (E_RNA) where: Base-Base interactions energy: -613.746 where: short stacking energy: -271.443 Base-Backbone interact. energy: -1.437 local terms energy: -285.203887 where: bonds (distance) C4'-P energy: -51.225 bonds (distance) P-C4' energy: -53.715 flat angles C4'-P-C4' energy: -59.482 flat angles P-C4'-P energy: -42.048 tors. eta vs tors. theta energy: -78.734 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1037.653815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.653815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.453814 (E_RNA) where: Base-Base interactions energy: -612.851 where: short stacking energy: -259.299 Base-Backbone interact. energy: -1.408 local terms energy: -281.194772 where: bonds (distance) C4'-P energy: -58.919 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -60.052 flat angles P-C4'-P energy: -39.068 tors. eta vs tors. theta energy: -73.278 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1017.085459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.085459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.485459 (E_RNA) where: Base-Base interactions energy: -580.361 where: short stacking energy: -270.011 Base-Backbone interact. energy: -1.363 local terms energy: -296.761740 where: bonds (distance) C4'-P energy: -52.651 bonds (distance) P-C4' energy: -57.155 flat angles C4'-P-C4' energy: -60.883 flat angles P-C4'-P energy: -44.457 tors. eta vs tors. theta energy: -81.616 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -950.363813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.363813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.363813 (E_RNA) where: Base-Base interactions energy: -535.423 where: short stacking energy: -233.448 Base-Backbone interact. energy: -0.736 local terms energy: -270.204846 where: bonds (distance) C4'-P energy: -53.233 bonds (distance) P-C4' energy: -58.449 flat angles C4'-P-C4' energy: -53.741 flat angles P-C4'-P energy: -41.028 tors. eta vs tors. theta energy: -63.753 Dist. restrs. and SS energy: -144.000 (S_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: 259 Temperature: 1.150000 Total energy: -908.222434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.222434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.022434 (E_RNA) where: Base-Base interactions energy: -497.221 where: short stacking energy: -222.717 Base-Backbone interact. energy: 1.948 local terms energy: -270.748947 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -52.468 flat angles C4'-P-C4' energy: -61.382 flat angles P-C4'-P energy: -45.425 tors. eta vs tors. theta energy: -68.703 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -845.717452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.717452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.517452 (E_RNA) where: Base-Base interactions energy: -488.384 where: short stacking energy: -208.569 Base-Backbone interact. energy: -1.884 local terms energy: -213.250112 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -47.288 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -54.207 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -802.521567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.521567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.921567 (E_RNA) where: Base-Base interactions energy: -428.311 where: short stacking energy: -196.154 Base-Backbone interact. energy: -0.825 local terms energy: -234.785827 where: bonds (distance) C4'-P energy: -47.420 bonds (distance) P-C4' energy: -49.340 flat angles C4'-P-C4' energy: -53.835 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -52.788 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -774.200057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.200057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.000057 (E_RNA) where: Base-Base interactions energy: -408.580 where: short stacking energy: -161.235 Base-Backbone interact. energy: -0.303 local terms energy: -223.116624 where: bonds (distance) C4'-P energy: -51.421 bonds (distance) P-C4' energy: -50.721 flat angles C4'-P-C4' energy: -53.567 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -740.075895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.075895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.475895 (E_RNA) where: Base-Base interactions energy: -374.914 where: short stacking energy: -147.225 Base-Backbone interact. energy: 0.911 local terms energy: -227.472817 where: bonds (distance) C4'-P energy: -57.078 bonds (distance) P-C4' energy: -61.662 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1087.064219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.064219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.664219 (E_RNA) where: Base-Base interactions energy: -639.543 where: short stacking energy: -269.905 Base-Backbone interact. energy: -0.527 local terms energy: -306.594974 where: bonds (distance) C4'-P energy: -54.834 bonds (distance) P-C4' energy: -66.611 flat angles C4'-P-C4' energy: -63.571 flat angles P-C4'-P energy: -41.277 tors. eta vs tors. theta energy: -80.302 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1033.025253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.025253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.825253 (E_RNA) where: Base-Base interactions energy: -584.379 where: short stacking energy: -269.110 Base-Backbone interact. energy: -1.081 local terms energy: -305.365137 where: bonds (distance) C4'-P energy: -60.402 bonds (distance) P-C4' energy: -53.710 flat angles C4'-P-C4' energy: -67.414 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -86.673 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1055.217613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.217613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.217613 (E_RNA) where: Base-Base interactions energy: -619.432 where: short stacking energy: -261.038 Base-Backbone interact. energy: 0.438 local terms energy: -292.224352 where: bonds (distance) C4'-P energy: -53.575 bonds (distance) P-C4' energy: -52.221 flat angles C4'-P-C4' energy: -60.175 flat angles P-C4'-P energy: -46.043 tors. eta vs tors. theta energy: -80.211 Dist. restrs. and SS energy: -144.000 (S_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: 260 Temperature: 1.050000 Total energy: -968.215339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.215339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.015339 (E_RNA) where: Base-Base interactions energy: -540.731 where: short stacking energy: -248.521 Base-Backbone interact. energy: -0.539 local terms energy: -284.744350 where: bonds (distance) C4'-P energy: -50.082 bonds (distance) P-C4' energy: -54.481 flat angles C4'-P-C4' energy: -68.342 flat angles P-C4'-P energy: -43.172 tors. eta vs tors. theta energy: -68.668 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -933.074980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.074980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.874980 (E_RNA) where: Base-Base interactions energy: -517.315 where: short stacking energy: -248.753 Base-Backbone interact. energy: -1.756 local terms energy: -271.804169 where: bonds (distance) C4'-P energy: -50.188 bonds (distance) P-C4' energy: -50.828 flat angles C4'-P-C4' energy: -47.535 flat angles P-C4'-P energy: -44.439 tors. eta vs tors. theta energy: -78.814 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -905.391155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.391155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.391155 (E_RNA) where: Base-Base interactions energy: -509.720 where: short stacking energy: -226.455 Base-Backbone interact. energy: 2.049 local terms energy: -253.720400 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -53.380 flat angles C4'-P-C4' energy: -55.444 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -64.784 Dist. restrs. and SS energy: -144.000 (S_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: 260 Temperature: 1.200000 Total energy: -829.687382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.687382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.487382 (E_RNA) where: Base-Base interactions energy: -448.640 where: short stacking energy: -196.783 Base-Backbone interact. energy: -1.263 local terms energy: -237.584554 where: bonds (distance) C4'-P energy: -49.549 bonds (distance) P-C4' energy: -57.180 flat angles C4'-P-C4' energy: -51.340 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: -142.200 (S_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: 260 Temperature: 1.250000 Total energy: -848.252745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.252745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.052745 (E_RNA) where: Base-Base interactions energy: -476.779 where: short stacking energy: -202.878 Base-Backbone interact. energy: 0.534 local terms energy: -229.807420 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -49.005 flat angles C4'-P-C4' energy: -55.433 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -52.332 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -764.967009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.967009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.567009 (E_RNA) where: Base-Base interactions energy: -430.306 where: short stacking energy: -176.166 Base-Backbone interact. energy: -0.519 local terms energy: -193.742482 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -738.665602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.665602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.865602 (E_RNA) where: Base-Base interactions energy: -405.909 where: short stacking energy: -180.416 Base-Backbone interact. energy: 0.678 local terms energy: -196.633704 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -45.344 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1061.004247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.004247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.604247 (E_RNA) where: Base-Base interactions energy: -616.946 where: short stacking energy: -279.057 Base-Backbone interact. energy: -1.044 local terms energy: -302.613633 where: bonds (distance) C4'-P energy: -55.694 bonds (distance) P-C4' energy: -54.749 flat angles C4'-P-C4' energy: -69.219 flat angles P-C4'-P energy: -42.986 tors. eta vs tors. theta energy: -79.965 Dist. restrs. and SS energy: -140.400 (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: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1051.985689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.985689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.985689 (E_RNA) where: Base-Base interactions energy: -612.591 where: short stacking energy: -282.514 Base-Backbone interact. energy: -1.396 local terms energy: -293.998594 where: bonds (distance) C4'-P energy: -54.784 bonds (distance) P-C4' energy: -61.098 flat angles C4'-P-C4' energy: -61.104 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -81.916 Dist. restrs. and SS energy: -144.000 (S_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: 261 Temperature: 1.000000 Total energy: -1005.629790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.629790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.229790 (E_RNA) where: Base-Base interactions energy: -560.416 where: short stacking energy: -251.547 Base-Backbone interact. energy: -0.889 local terms energy: -303.924545 where: bonds (distance) C4'-P energy: -48.740 bonds (distance) P-C4' energy: -62.501 flat angles C4'-P-C4' energy: -68.582 flat angles P-C4'-P energy: -40.328 tors. eta vs tors. theta energy: -83.774 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -950.221755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.221755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.221755 (E_RNA) where: Base-Base interactions energy: -531.564 where: short stacking energy: -245.678 Base-Backbone interact. energy: -0.748 local terms energy: -273.909868 where: bonds (distance) C4'-P energy: -51.030 bonds (distance) P-C4' energy: -59.108 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -41.167 tors. eta vs tors. theta energy: -73.080 Dist. restrs. and SS energy: -144.000 (S_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: -938.790277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.790277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.790277 (E_RNA) where: Base-Base interactions energy: -529.936 where: short stacking energy: -230.523 Base-Backbone interact. energy: -0.192 local terms energy: -264.661309 where: bonds (distance) C4'-P energy: -55.990 bonds (distance) P-C4' energy: -43.511 flat angles C4'-P-C4' energy: -63.312 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -71.185 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -896.455997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.455997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.455997 (E_RNA) where: Base-Base interactions energy: -514.023 where: short stacking energy: -221.241 Base-Backbone interact. energy: -0.696 local terms energy: -237.736913 where: bonds (distance) C4'-P energy: -54.775 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -58.753 Dist. restrs. and SS energy: -144.000 (S_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: 261 Temperature: 1.200000 Total energy: -827.873977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.873977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.673977 (E_RNA) where: Base-Base interactions energy: -448.941 where: short stacking energy: -190.412 Base-Backbone interact. energy: 0.968 local terms energy: -237.700685 where: bonds (distance) C4'-P energy: -58.528 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -54.813 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -52.645 Dist. restrs. and SS energy: -142.200 (S_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: 261 Temperature: 1.250000 Total energy: -858.662110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.662110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.662110 (E_RNA) where: Base-Base interactions energy: -476.400 where: short stacking energy: -211.929 Base-Backbone interact. energy: 0.337 local terms energy: -247.599577 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -52.399 flat angles P-C4'-P energy: -39.196 tors. eta vs tors. theta energy: -64.833 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -771.686687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.686687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.286687 (E_RNA) where: Base-Base interactions energy: -413.931 where: short stacking energy: -166.909 Base-Backbone interact. energy: -1.575 local terms energy: -215.780457 where: bonds (distance) C4'-P energy: -49.510 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -49.359 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -740.487647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.487647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.887647 (E_RNA) where: Base-Base interactions energy: -411.093 where: short stacking energy: -180.301 Base-Backbone interact. energy: -0.646 local terms energy: -199.148850 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -49.819 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1067.368094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.368094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.768094 (E_RNA) where: Base-Base interactions energy: -628.486 where: short stacking energy: -267.816 Base-Backbone interact. energy: -0.571 local terms energy: -299.710534 where: bonds (distance) C4'-P energy: -52.625 bonds (distance) P-C4' energy: -61.140 flat angles C4'-P-C4' energy: -65.673 flat angles P-C4'-P energy: -42.295 tors. eta vs tors. theta energy: -77.978 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1043.395952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.395952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.395952 (E_RNA) where: Base-Base interactions energy: -606.475 where: short stacking energy: -270.671 Base-Backbone interact. energy: 0.171 local terms energy: -293.091483 where: bonds (distance) C4'-P energy: -53.893 bonds (distance) P-C4' energy: -53.902 flat angles C4'-P-C4' energy: -65.157 flat angles P-C4'-P energy: -44.043 tors. eta vs tors. theta energy: -76.096 Dist. restrs. and SS energy: -144.000 (S_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: 262 Temperature: 1.000000 Total energy: -1008.059922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.059922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.859922 (E_RNA) where: Base-Base interactions energy: -574.767 where: short stacking energy: -262.850 Base-Backbone interact. energy: -1.106 local terms energy: -289.986852 where: bonds (distance) C4'-P energy: -57.087 bonds (distance) P-C4' energy: -61.245 flat angles C4'-P-C4' energy: -53.537 flat angles P-C4'-P energy: -41.018 tors. eta vs tors. theta energy: -77.101 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -953.792709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.792709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.792709 (E_RNA) where: Base-Base interactions energy: -532.914 where: short stacking energy: -228.465 Base-Backbone interact. energy: 0.440 local terms energy: -277.318431 where: bonds (distance) C4'-P energy: -51.816 bonds (distance) P-C4' energy: -53.488 flat angles C4'-P-C4' energy: -60.408 flat angles P-C4'-P energy: -41.962 tors. eta vs tors. theta energy: -69.643 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -912.186650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.186650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.186650 (E_RNA) where: Base-Base interactions energy: -495.651 where: short stacking energy: -212.569 Base-Backbone interact. energy: 1.812 local terms energy: -274.347912 where: bonds (distance) C4'-P energy: -52.562 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -59.957 flat angles P-C4'-P energy: -48.201 tors. eta vs tors. theta energy: -72.298 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -894.624059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.624059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.424059 (E_RNA) where: Base-Base interactions energy: -489.184 where: short stacking energy: -219.036 Base-Backbone interact. energy: -1.513 local terms energy: -261.727221 where: bonds (distance) C4'-P energy: -53.033 bonds (distance) P-C4' energy: -48.555 flat angles C4'-P-C4' energy: -58.869 flat angles P-C4'-P energy: -42.422 tors. eta vs tors. theta energy: -58.848 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -907.207690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.207690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.007690 (E_RNA) where: Base-Base interactions energy: -506.052 where: short stacking energy: -239.021 Base-Backbone interact. energy: 1.410 local terms energy: -260.365571 where: bonds (distance) C4'-P energy: -44.049 bonds (distance) P-C4' energy: -54.084 flat angles C4'-P-C4' energy: -50.432 flat angles P-C4'-P energy: -42.276 tors. eta vs tors. theta energy: -69.524 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -792.949043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.949043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.549043 (E_RNA) where: Base-Base interactions energy: -447.591 where: short stacking energy: -190.226 Base-Backbone interact. energy: -1.252 local terms energy: -203.706260 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -36.741 tors. eta vs tors. theta energy: -44.961 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -782.095473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.095473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.495473 (E_RNA) where: Base-Base interactions energy: -438.313 where: short stacking energy: -183.922 Base-Backbone interact. energy: -0.439 local terms energy: -204.743301 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -50.857 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -739.593988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.593988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.193988 (E_RNA) where: Base-Base interactions energy: -384.867 where: short stacking energy: -152.843 Base-Backbone interact. energy: 0.763 local terms energy: -215.090087 where: bonds (distance) C4'-P energy: -51.791 bonds (distance) P-C4' energy: -50.627 flat angles C4'-P-C4' energy: -55.245 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -31.275 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1059.489549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.489549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.489549 (E_RNA) where: Base-Base interactions energy: -623.321 where: short stacking energy: -282.036 Base-Backbone interact. energy: -0.968 local terms energy: -291.200417 where: bonds (distance) C4'-P energy: -54.809 bonds (distance) P-C4' energy: -54.093 flat angles C4'-P-C4' energy: -58.814 flat angles P-C4'-P energy: -47.902 tors. eta vs tors. theta energy: -75.583 Dist. restrs. and SS energy: -144.000 (S_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: 263 Temperature: 0.950000 Total energy: -1059.745626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.745626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.545626 (E_RNA) where: Base-Base interactions energy: -607.808 where: short stacking energy: -279.372 Base-Backbone interact. energy: 2.327 local terms energy: -312.064665 where: bonds (distance) C4'-P energy: -53.587 bonds (distance) P-C4' energy: -62.661 flat angles C4'-P-C4' energy: -64.791 flat angles P-C4'-P energy: -46.610 tors. eta vs tors. theta energy: -84.416 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -999.777212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.777212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.777212 (E_RNA) where: Base-Base interactions energy: -562.026 where: short stacking energy: -255.794 Base-Backbone interact. energy: -1.993 local terms energy: -291.758225 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -61.925 flat angles C4'-P-C4' energy: -58.319 flat angles P-C4'-P energy: -48.273 tors. eta vs tors. theta energy: -72.859 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -953.307314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.307314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.307314 (E_RNA) where: Base-Base interactions energy: -544.530 where: short stacking energy: -237.369 Base-Backbone interact. energy: -0.456 local terms energy: -264.321680 where: bonds (distance) C4'-P energy: -52.031 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -60.225 flat angles P-C4'-P energy: -38.531 tors. eta vs tors. theta energy: -65.559 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -923.617151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.617151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.017151 (E_RNA) where: Base-Base interactions energy: -504.165 where: short stacking energy: -232.558 Base-Backbone interact. energy: -0.424 local terms energy: -280.427961 where: bonds (distance) C4'-P energy: -58.548 bonds (distance) P-C4' energy: -49.806 flat angles C4'-P-C4' energy: -61.962 flat angles P-C4'-P energy: -42.895 tors. eta vs tors. theta energy: -67.216 Dist. restrs. and SS energy: -138.600 (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: 263 Temperature: 1.150000 Total energy: -932.027783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.027783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.027783 (E_RNA) where: Base-Base interactions energy: -523.220 where: short stacking energy: -233.648 Base-Backbone interact. energy: 1.810 local terms energy: -266.617401 where: bonds (distance) C4'-P energy: -49.624 bonds (distance) P-C4' energy: -52.059 flat angles C4'-P-C4' energy: -59.249 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -64.951 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -857.576853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.576853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.576853 (E_RNA) where: Base-Base interactions energy: -463.920 where: short stacking energy: -211.132 Base-Backbone interact. energy: -0.061 local terms energy: -249.595809 where: bonds (distance) C4'-P energy: -55.184 bonds (distance) P-C4' energy: -60.216 flat angles C4'-P-C4' energy: -52.350 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -54.224 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -787.906819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.906819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.106819 (E_RNA) where: Base-Base interactions energy: -418.778 where: short stacking energy: -171.739 Base-Backbone interact. energy: -1.238 local terms energy: -231.090161 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -57.576 flat angles C4'-P-C4' energy: -51.698 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -763.916077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.916077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.516077 (E_RNA) where: Base-Base interactions energy: -421.489 where: short stacking energy: -187.446 Base-Backbone interact. energy: 1.200 local terms energy: -203.227223 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -50.266 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -733.652457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.652457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.652457 (E_RNA) where: Base-Base interactions energy: -378.494 where: short stacking energy: -137.616 Base-Backbone interact. energy: 0.362 local terms energy: -211.520889 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -56.303 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: -144.000 (S_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: 264 Temperature: 0.900000 Total energy: -1084.909185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.909185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.709185 (E_RNA) where: Base-Base interactions energy: -623.854 where: short stacking energy: -303.818 Base-Backbone interact. energy: -1.157 local terms energy: -317.699107 where: bonds (distance) C4'-P energy: -54.308 bonds (distance) P-C4' energy: -56.334 flat angles C4'-P-C4' energy: -74.098 flat angles P-C4'-P energy: -44.961 tors. eta vs tors. theta energy: -87.998 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1052.571510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.571510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.171510 (E_RNA) where: Base-Base interactions energy: -615.940 where: short stacking energy: -275.867 Base-Backbone interact. energy: -0.763 local terms energy: -295.468471 where: bonds (distance) C4'-P energy: -48.600 bonds (distance) P-C4' energy: -60.320 flat angles C4'-P-C4' energy: -63.564 flat angles P-C4'-P energy: -40.151 tors. eta vs tors. theta energy: -82.834 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1012.870574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.870574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.270574 (E_RNA) where: Base-Base interactions energy: -591.735 where: short stacking energy: -270.510 Base-Backbone interact. energy: -0.838 local terms energy: -281.697341 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -56.896 flat angles C4'-P-C4' energy: -64.692 flat angles P-C4'-P energy: -43.290 tors. eta vs tors. theta energy: -75.517 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -925.433879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.433879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.233879 (E_RNA) where: Base-Base interactions energy: -514.288 where: short stacking energy: -226.381 Base-Backbone interact. energy: -1.130 local terms energy: -267.816593 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -51.946 flat angles C4'-P-C4' energy: -62.976 flat angles P-C4'-P energy: -38.177 tors. eta vs tors. theta energy: -69.693 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -935.971515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.971515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.771515 (E_RNA) where: Base-Base interactions energy: -515.799 where: short stacking energy: -235.319 Base-Backbone interact. energy: -0.404 local terms energy: -277.568263 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -57.393 flat angles C4'-P-C4' energy: -54.539 flat angles P-C4'-P energy: -43.307 tors. eta vs tors. theta energy: -73.625 Dist. restrs. and SS energy: -142.200 (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: 264 Temperature: 1.150000 Total energy: -925.120202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.120202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.320202 (E_RNA) where: Base-Base interactions energy: -517.672 where: short stacking energy: -218.475 Base-Backbone interact. energy: -0.372 local terms energy: -270.275783 where: bonds (distance) C4'-P energy: -47.717 bonds (distance) P-C4' energy: -56.792 flat angles C4'-P-C4' energy: -56.189 flat angles P-C4'-P energy: -42.440 tors. eta vs tors. theta energy: -67.138 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -891.921357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.921357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.521357 (E_RNA) where: Base-Base interactions energy: -506.780 where: short stacking energy: -224.854 Base-Backbone interact. energy: -0.796 local terms energy: -243.945660 where: bonds (distance) C4'-P energy: -52.090 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -52.748 flat angles P-C4'-P energy: -41.005 tors. eta vs tors. theta energy: -66.127 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -790.778717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.778717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.178717 (E_RNA) where: Base-Base interactions energy: -412.833 where: short stacking energy: -170.742 Base-Backbone interact. energy: 0.441 local terms energy: -239.786447 where: bonds (distance) C4'-P energy: -56.361 bonds (distance) P-C4' energy: -55.413 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -787.343277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.343277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.143277 (E_RNA) where: Base-Base interactions energy: -422.758 where: short stacking energy: -174.999 Base-Backbone interact. energy: -1.162 local terms energy: -221.223992 where: bonds (distance) C4'-P energy: -50.203 bonds (distance) P-C4' energy: -50.555 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -750.186173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.186173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.186173 (E_RNA) where: Base-Base interactions energy: -420.052 where: short stacking energy: -171.373 Base-Backbone interact. energy: -0.068 local terms energy: -195.066146 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -34.171 Dist. restrs. and SS energy: -135.000 (S_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: 265 Temperature: 0.900000 Total energy: -1086.824841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.824841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.824841 (E_RNA) where: Base-Base interactions energy: -623.902 where: short stacking energy: -293.848 Base-Backbone interact. energy: 1.258 local terms energy: -320.181455 where: bonds (distance) C4'-P energy: -60.057 bonds (distance) P-C4' energy: -52.874 flat angles C4'-P-C4' energy: -68.072 flat angles P-C4'-P energy: -48.408 tors. eta vs tors. theta energy: -90.770 Dist. restrs. and SS energy: -144.000 (S_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: 265 Temperature: 0.950000 Total energy: -1060.607157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.607157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.607157 (E_RNA) where: Base-Base interactions energy: -627.266 where: short stacking energy: -283.563 Base-Backbone interact. energy: -1.048 local terms energy: -288.292789 where: bonds (distance) C4'-P energy: -63.131 bonds (distance) P-C4' energy: -50.241 flat angles C4'-P-C4' energy: -60.427 flat angles P-C4'-P energy: -36.763 tors. eta vs tors. theta energy: -77.731 Dist. restrs. and SS energy: -144.000 (S_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: 265 Temperature: 1.000000 Total energy: -1011.882375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.882375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.682375 (E_RNA) where: Base-Base interactions energy: -589.018 where: short stacking energy: -256.334 Base-Backbone interact. energy: -1.135 local terms energy: -279.530096 where: bonds (distance) C4'-P energy: -56.601 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -64.085 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -73.709 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -973.565847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.565847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.365847 (E_RNA) where: Base-Base interactions energy: -545.107 where: short stacking energy: -244.103 Base-Backbone interact. energy: -0.087 local terms energy: -286.172097 where: bonds (distance) C4'-P energy: -50.334 bonds (distance) P-C4' energy: -60.735 flat angles C4'-P-C4' energy: -59.193 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -77.497 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -914.767938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.767938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.567938 (E_RNA) where: Base-Base interactions energy: -512.151 where: short stacking energy: -220.203 Base-Backbone interact. energy: -0.553 local terms energy: -259.864457 where: bonds (distance) C4'-P energy: -51.337 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -50.834 flat angles P-C4'-P energy: -43.675 tors. eta vs tors. theta energy: -64.809 Dist. restrs. and SS energy: -142.200 (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: 265 Temperature: 1.150000 Total energy: -928.210325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.210325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.010325 (E_RNA) where: Base-Base interactions energy: -522.770 where: short stacking energy: -230.129 Base-Backbone interact. energy: -0.998 local terms energy: -262.241824 where: bonds (distance) C4'-P energy: -50.879 bonds (distance) P-C4' energy: -55.515 flat angles C4'-P-C4' energy: -61.564 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -65.883 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -923.226348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.226348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.426348 (E_RNA) where: Base-Base interactions energy: -517.628 where: short stacking energy: -224.023 Base-Backbone interact. energy: 1.767 local terms energy: -270.565048 where: bonds (distance) C4'-P energy: -52.686 bonds (distance) P-C4' energy: -54.355 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -40.306 tors. eta vs tors. theta energy: -70.816 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -816.943963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.943963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.743963 (E_RNA) where: Base-Base interactions energy: -445.922 where: short stacking energy: -185.909 Base-Backbone interact. energy: -1.088 local terms energy: -227.734133 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -54.967 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -798.895304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.895304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.495304 (E_RNA) where: Base-Base interactions energy: -446.100 where: short stacking energy: -189.690 Base-Backbone interact. energy: -0.718 local terms energy: -220.676865 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -44.886 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -747.169248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.169248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.569248 (E_RNA) where: Base-Base interactions energy: -410.618 where: short stacking energy: -167.407 Base-Backbone interact. energy: -2.117 local terms energy: -195.834227 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -43.465 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1076.297920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.297920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.097920 (E_RNA) where: Base-Base interactions energy: -620.886 where: short stacking energy: -283.341 Base-Backbone interact. energy: -0.536 local terms energy: -312.676235 where: bonds (distance) C4'-P energy: -60.666 bonds (distance) P-C4' energy: -58.497 flat angles C4'-P-C4' energy: -63.355 flat angles P-C4'-P energy: -46.424 tors. eta vs tors. theta energy: -83.734 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1041.636860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.636860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.636860 (E_RNA) where: Base-Base interactions energy: -608.394 where: short stacking energy: -280.649 Base-Backbone interact. energy: -0.435 local terms energy: -288.808524 where: bonds (distance) C4'-P energy: -58.676 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -56.570 flat angles P-C4'-P energy: -43.566 tors. eta vs tors. theta energy: -82.555 Dist. restrs. and SS energy: -144.000 (S_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: 266 Temperature: 1.000000 Total energy: -999.381887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.381887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.981887 (E_RNA) where: Base-Base interactions energy: -570.208 where: short stacking energy: -256.075 Base-Backbone interact. energy: 1.225 local terms energy: -289.998514 where: bonds (distance) C4'-P energy: -56.869 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -63.815 flat angles P-C4'-P energy: -46.861 tors. eta vs tors. theta energy: -77.674 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -978.652902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.652902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.652902 (E_RNA) where: Base-Base interactions energy: -543.685 where: short stacking energy: -249.226 Base-Backbone interact. energy: -0.666 local terms energy: -290.301076 where: bonds (distance) C4'-P energy: -56.804 bonds (distance) P-C4' energy: -55.038 flat angles C4'-P-C4' energy: -61.111 flat angles P-C4'-P energy: -45.018 tors. eta vs tors. theta energy: -72.331 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -947.803730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.803730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.603730 (E_RNA) where: Base-Base interactions energy: -528.762 where: short stacking energy: -246.466 Base-Backbone interact. energy: 0.022 local terms energy: -276.863521 where: bonds (distance) C4'-P energy: -58.843 bonds (distance) P-C4' energy: -52.991 flat angles C4'-P-C4' energy: -56.551 flat angles P-C4'-P energy: -40.637 tors. eta vs tors. theta energy: -67.842 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -897.053177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.053177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.853177 (E_RNA) where: Base-Base interactions energy: -502.633 where: short stacking energy: -215.520 Base-Backbone interact. energy: -0.834 local terms energy: -251.386880 where: bonds (distance) C4'-P energy: -49.067 bonds (distance) P-C4' energy: -53.277 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -59.687 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -883.054362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.054362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.854362 (E_RNA) where: Base-Base interactions energy: -483.718 where: short stacking energy: -207.774 Base-Backbone interact. energy: -0.924 local terms energy: -256.211754 where: bonds (distance) C4'-P energy: -54.167 bonds (distance) P-C4' energy: -51.746 flat angles C4'-P-C4' energy: -63.544 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -56.709 Dist. restrs. and SS energy: -142.200 (S_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: 266 Temperature: 1.250000 Total energy: -799.119579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.119579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.119579 (E_RNA) where: Base-Base interactions energy: -433.104 where: short stacking energy: -198.276 Base-Backbone interact. energy: -0.400 local terms energy: -221.615867 where: bonds (distance) C4'-P energy: -55.285 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -52.641 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -773.973106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.973106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.773106 (E_RNA) where: Base-Base interactions energy: -402.411 where: short stacking energy: -171.775 Base-Backbone interact. energy: 4.147 local terms energy: -233.509699 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -53.695 flat angles C4'-P-C4' energy: -53.494 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -769.258531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.258531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.058531 (E_RNA) where: Base-Base interactions energy: -413.335 where: short stacking energy: -176.871 Base-Backbone interact. energy: -1.332 local terms energy: -212.391176 where: bonds (distance) C4'-P energy: -50.766 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1062.933977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.933977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.333977 (E_RNA) where: Base-Base interactions energy: -620.393 where: short stacking energy: -275.229 Base-Backbone interact. energy: -0.123 local terms energy: -303.818457 where: bonds (distance) C4'-P energy: -60.465 bonds (distance) P-C4' energy: -58.905 flat angles C4'-P-C4' energy: -61.955 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -81.705 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1041.442893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.442893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.042893 (E_RNA) where: Base-Base interactions energy: -591.086 where: short stacking energy: -260.749 Base-Backbone interact. energy: 0.320 local terms energy: -310.276433 where: bonds (distance) C4'-P energy: -61.190 bonds (distance) P-C4' energy: -65.255 flat angles C4'-P-C4' energy: -64.511 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -80.351 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1010.783948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.783948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.783948 (E_RNA) where: Base-Base interactions energy: -592.451 where: short stacking energy: -264.539 Base-Backbone interact. energy: -0.558 local terms energy: -273.775557 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -52.802 flat angles C4'-P-C4' energy: -55.539 flat angles P-C4'-P energy: -42.135 tors. eta vs tors. theta energy: -76.045 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -980.232154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.232154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.632154 (E_RNA) where: Base-Base interactions energy: -566.995 where: short stacking energy: -260.284 Base-Backbone interact. energy: -1.664 local terms energy: -272.972925 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -55.654 flat angles C4'-P-C4' energy: -54.602 flat angles P-C4'-P energy: -40.094 tors. eta vs tors. theta energy: -79.697 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -964.305840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.305840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.105840 (E_RNA) where: Base-Base interactions energy: -549.137 where: short stacking energy: -231.243 Base-Backbone interact. energy: -1.849 local terms energy: -271.119937 where: bonds (distance) C4'-P energy: -50.879 bonds (distance) P-C4' energy: -60.230 flat angles C4'-P-C4' energy: -56.838 flat angles P-C4'-P energy: -38.848 tors. eta vs tors. theta energy: -64.325 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -885.376025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.376025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.976025 (E_RNA) where: Base-Base interactions energy: -487.841 where: short stacking energy: -212.299 Base-Backbone interact. energy: -1.145 local terms energy: -255.989865 where: bonds (distance) C4'-P energy: -49.043 bonds (distance) P-C4' energy: -49.666 flat angles C4'-P-C4' energy: -55.766 flat angles P-C4'-P energy: -39.542 tors. eta vs tors. theta energy: -61.973 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -885.070410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.070410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.870410 (E_RNA) where: Base-Base interactions energy: -498.870 where: short stacking energy: -202.906 Base-Backbone interact. energy: -0.865 local terms energy: -243.134714 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -53.842 flat angles C4'-P-C4' energy: -57.368 flat angles P-C4'-P energy: -36.572 tors. eta vs tors. theta energy: -57.980 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -770.803905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.803905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.603905 (E_RNA) where: Base-Base interactions energy: -417.510 where: short stacking energy: -182.679 Base-Backbone interact. energy: -0.478 local terms energy: -210.615608 where: bonds (distance) C4'-P energy: -52.132 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -53.219 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -787.223754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.223754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.023754 (E_RNA) where: Base-Base interactions energy: -434.378 where: short stacking energy: -190.154 Base-Backbone interact. energy: -0.403 local terms energy: -210.243307 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -54.169 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -767.169916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.169916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.169916 (E_RNA) where: Base-Base interactions energy: -414.426 where: short stacking energy: -181.905 Base-Backbone interact. energy: 0.080 local terms energy: -217.823922 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -49.960 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1073.724523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.724523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.724523 (E_RNA) where: Base-Base interactions energy: -649.751 where: short stacking energy: -275.811 Base-Backbone interact. energy: -0.524 local terms energy: -279.449208 where: bonds (distance) C4'-P energy: -53.454 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -65.055 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -74.911 Dist. restrs. and SS energy: -144.000 (S_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: 268 Temperature: 0.950000 Total energy: -1039.368473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.368473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.368473 (E_RNA) where: Base-Base interactions energy: -589.976 where: short stacking energy: -278.342 Base-Backbone interact. energy: -2.608 local terms energy: -302.784834 where: bonds (distance) C4'-P energy: -55.806 bonds (distance) P-C4' energy: -58.872 flat angles C4'-P-C4' energy: -65.494 flat angles P-C4'-P energy: -38.182 tors. eta vs tors. theta energy: -84.430 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1015.306613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.306613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.306613 (E_RNA) where: Base-Base interactions energy: -577.534 where: short stacking energy: -273.918 Base-Backbone interact. energy: 0.885 local terms energy: -294.656880 where: bonds (distance) C4'-P energy: -57.645 bonds (distance) P-C4' energy: -51.845 flat angles C4'-P-C4' energy: -60.076 flat angles P-C4'-P energy: -40.850 tors. eta vs tors. theta energy: -84.240 Dist. restrs. and SS energy: -144.000 (S_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: 268 Temperature: 1.050000 Total energy: -1007.090048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.090048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.090048 (E_RNA) where: Base-Base interactions energy: -579.008 where: short stacking energy: -256.335 Base-Backbone interact. energy: -0.131 local terms energy: -283.951413 where: bonds (distance) C4'-P energy: -55.282 bonds (distance) P-C4' energy: -61.955 flat angles C4'-P-C4' energy: -56.411 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -75.062 Dist. restrs. and SS energy: -144.000 (S_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: 268 Temperature: 1.100000 Total energy: -950.944248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.944248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.944248 (E_RNA) where: Base-Base interactions energy: -539.181 where: short stacking energy: -231.073 Base-Backbone interact. energy: -1.576 local terms energy: -266.187230 where: bonds (distance) C4'-P energy: -46.526 bonds (distance) P-C4' energy: -47.379 flat angles C4'-P-C4' energy: -64.783 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -73.555 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -880.583267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.583267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.383267 (E_RNA) where: Base-Base interactions energy: -513.986 where: short stacking energy: -217.192 Base-Backbone interact. energy: -1.173 local terms energy: -223.223884 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -52.089 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -61.135 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -898.595613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.595613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.595613 (E_RNA) where: Base-Base interactions energy: -501.916 where: short stacking energy: -185.605 Base-Backbone interact. energy: -0.833 local terms energy: -251.846889 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -44.690 tors. eta vs tors. theta energy: -65.263 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -781.963050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.963050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.563050 (E_RNA) where: Base-Base interactions energy: -431.197 where: short stacking energy: -168.735 Base-Backbone interact. energy: -0.539 local terms energy: -209.826641 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -44.319 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -771.670624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.670624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.070624 (E_RNA) where: Base-Base interactions energy: -420.224 where: short stacking energy: -165.128 Base-Backbone interact. energy: -1.083 local terms energy: -211.763254 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -35.744 flat angles C4'-P-C4' energy: -49.950 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -43.889 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -778.360647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.360647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.360647 (E_RNA) where: Base-Base interactions energy: -423.930 where: short stacking energy: -162.948 Base-Backbone interact. energy: -1.046 local terms energy: -209.384063 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -38.742 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -43.018 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1087.941591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.941591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.941591 (E_RNA) where: Base-Base interactions energy: -629.873 where: short stacking energy: -286.319 Base-Backbone interact. energy: -0.946 local terms energy: -313.122152 where: bonds (distance) C4'-P energy: -60.891 bonds (distance) P-C4' energy: -62.015 flat angles C4'-P-C4' energy: -62.652 flat angles P-C4'-P energy: -45.820 tors. eta vs tors. theta energy: -81.744 Dist. restrs. and SS energy: -144.000 (S_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: 269 Temperature: 0.950000 Total energy: -1054.108865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.108865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.108865 (E_RNA) where: Base-Base interactions energy: -613.265 where: short stacking energy: -279.205 Base-Backbone interact. energy: 0.025 local terms energy: -296.868260 where: bonds (distance) C4'-P energy: -54.420 bonds (distance) P-C4' energy: -52.529 flat angles C4'-P-C4' energy: -65.276 flat angles P-C4'-P energy: -44.420 tors. eta vs tors. theta energy: -80.223 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1017.800387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.800387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.600387 (E_RNA) where: Base-Base interactions energy: -584.370 where: short stacking energy: -272.333 Base-Backbone interact. energy: -1.090 local terms energy: -290.139831 where: bonds (distance) C4'-P energy: -55.428 bonds (distance) P-C4' energy: -46.981 flat angles C4'-P-C4' energy: -66.748 flat angles P-C4'-P energy: -40.033 tors. eta vs tors. theta energy: -80.950 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -981.854623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.854623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.654623 (E_RNA) where: Base-Base interactions energy: -562.563 where: short stacking energy: -247.348 Base-Backbone interact. energy: -1.333 local terms energy: -275.758610 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -51.193 flat angles C4'-P-C4' energy: -59.243 flat angles P-C4'-P energy: -40.084 tors. eta vs tors. theta energy: -79.605 Dist. restrs. and SS energy: -142.200 (S_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: 269 Temperature: 1.100000 Total energy: -937.466782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.466782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.466782 (E_RNA) where: Base-Base interactions energy: -536.293 where: short stacking energy: -233.232 Base-Backbone interact. energy: -1.780 local terms energy: -255.393728 where: bonds (distance) C4'-P energy: -56.646 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -53.204 flat angles P-C4'-P energy: -43.054 tors. eta vs tors. theta energy: -62.602 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -904.737261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.737261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.337261 (E_RNA) where: Base-Base interactions energy: -502.231 where: short stacking energy: -220.022 Base-Backbone interact. energy: -0.712 local terms energy: -261.394156 where: bonds (distance) C4'-P energy: -52.556 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -53.770 flat angles P-C4'-P energy: -39.339 tors. eta vs tors. theta energy: -68.126 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -883.176756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.176756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.176756 (E_RNA) where: Base-Base interactions energy: -496.374 where: short stacking energy: -216.924 Base-Backbone interact. energy: -0.579 local terms energy: -242.223601 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -58.417 flat angles C4'-P-C4' energy: -52.173 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -55.790 Dist. restrs. and SS energy: -144.000 (S_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: 269 Temperature: 1.250000 Total energy: -841.085981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.085981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.485981 (E_RNA) where: Base-Base interactions energy: -466.603 where: short stacking energy: -195.051 Base-Backbone interact. energy: 5.336 local terms energy: -241.218756 where: bonds (distance) C4'-P energy: -50.637 bonds (distance) P-C4' energy: -47.455 flat angles C4'-P-C4' energy: -51.129 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -63.879 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -769.302482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.302482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.902482 (E_RNA) where: Base-Base interactions energy: -422.114 where: short stacking energy: -192.578 Base-Backbone interact. energy: -0.485 local terms energy: -206.303689 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -51.289 flat angles C4'-P-C4' energy: -42.668 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -747.108183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.108183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.308183 (E_RNA) where: Base-Base interactions energy: -411.299 where: short stacking energy: -165.327 Base-Backbone interact. energy: -1.093 local terms energy: -197.916336 where: bonds (distance) C4'-P energy: -32.012 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1080.370057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.370057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.970057 (E_RNA) where: Base-Base interactions energy: -640.295 where: short stacking energy: -276.976 Base-Backbone interact. energy: -0.079 local terms energy: -299.595935 where: bonds (distance) C4'-P energy: -65.759 bonds (distance) P-C4' energy: -58.246 flat angles C4'-P-C4' energy: -63.043 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -74.689 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1082.734150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.734150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.534150 (E_RNA) where: Base-Base interactions energy: -630.219 where: short stacking energy: -286.109 Base-Backbone interact. energy: -0.839 local terms energy: -309.476008 where: bonds (distance) C4'-P energy: -56.965 bonds (distance) P-C4' energy: -56.175 flat angles C4'-P-C4' energy: -62.433 flat angles P-C4'-P energy: -49.415 tors. eta vs tors. theta energy: -84.487 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1036.951334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.951334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.751334 (E_RNA) where: Base-Base interactions energy: -598.356 where: short stacking energy: -263.456 Base-Backbone interact. energy: -0.324 local terms energy: -296.071674 where: bonds (distance) C4'-P energy: -53.853 bonds (distance) P-C4' energy: -57.215 flat angles C4'-P-C4' energy: -61.186 flat angles P-C4'-P energy: -41.601 tors. eta vs tors. theta energy: -82.216 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -981.771393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.771393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.771393 (E_RNA) where: Base-Base interactions energy: -555.231 where: short stacking energy: -256.370 Base-Backbone interact. energy: 0.159 local terms energy: -282.699517 where: bonds (distance) C4'-P energy: -55.136 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -64.296 flat angles P-C4'-P energy: -35.334 tors. eta vs tors. theta energy: -81.041 Dist. restrs. and SS energy: -144.000 (S_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: 270 Temperature: 1.100000 Total energy: -917.582644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.582644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.582644 (E_RNA) where: Base-Base interactions energy: -510.637 where: short stacking energy: -224.023 Base-Backbone interact. energy: -0.072 local terms energy: -262.873960 where: bonds (distance) C4'-P energy: -57.277 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -53.636 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -70.509 Dist. restrs. and SS energy: -144.000 (S_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: 270 Temperature: 1.150000 Total energy: -909.051431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.051431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.651431 (E_RNA) where: Base-Base interactions energy: -510.268 where: short stacking energy: -214.268 Base-Backbone interact. energy: -0.987 local terms energy: -257.396347 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -50.750 flat angles C4'-P-C4' energy: -56.824 flat angles P-C4'-P energy: -43.099 tors. eta vs tors. theta energy: -60.395 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -873.861641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.861641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.461641 (E_RNA) where: Base-Base interactions energy: -480.239 where: short stacking energy: -217.216 Base-Backbone interact. energy: 1.486 local terms energy: -254.708546 where: bonds (distance) C4'-P energy: -57.828 bonds (distance) P-C4' energy: -56.405 flat angles C4'-P-C4' energy: -60.375 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -54.248 Dist. restrs. and SS energy: -140.400 (S_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: 270 Temperature: 1.250000 Total energy: -845.441794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.441794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.241794 (E_RNA) where: Base-Base interactions energy: -462.901 where: short stacking energy: -205.623 Base-Backbone interact. energy: -0.171 local terms energy: -240.169698 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -59.564 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -60.872 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -803.946890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.946890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.146890 (E_RNA) where: Base-Base interactions energy: -438.857 where: short stacking energy: -192.213 Base-Backbone interact. energy: -0.675 local terms energy: -227.615168 where: bonds (distance) C4'-P energy: -52.222 bonds (distance) P-C4' energy: -50.255 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -758.605522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.605522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.405522 (E_RNA) where: Base-Base interactions energy: -419.846 where: short stacking energy: -175.830 Base-Backbone interact. energy: 3.983 local terms energy: -200.543510 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -52.282 flat angles C4'-P-C4' energy: -61.205 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1064.993114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.993114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.593114 (E_RNA) where: Base-Base interactions energy: -635.174 where: short stacking energy: -277.614 Base-Backbone interact. energy: -1.252 local terms energy: -288.167174 where: bonds (distance) C4'-P energy: -49.943 bonds (distance) P-C4' energy: -62.051 flat angles C4'-P-C4' energy: -61.839 flat angles P-C4'-P energy: -39.807 tors. eta vs tors. theta energy: -74.528 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1032.133159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.133159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.133159 (E_RNA) where: Base-Base interactions energy: -601.825 where: short stacking energy: -266.335 Base-Backbone interact. energy: -0.525 local terms energy: -285.783212 where: bonds (distance) C4'-P energy: -50.670 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -64.240 flat angles P-C4'-P energy: -40.974 tors. eta vs tors. theta energy: -77.786 Dist. restrs. and SS energy: -144.000 (S_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: 271 Temperature: 1.000000 Total energy: -1014.970750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.970750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.570750 (E_RNA) where: Base-Base interactions energy: -584.510 where: short stacking energy: -254.162 Base-Backbone interact. energy: -1.059 local terms energy: -289.002391 where: bonds (distance) C4'-P energy: -49.709 bonds (distance) P-C4' energy: -57.283 flat angles C4'-P-C4' energy: -59.616 flat angles P-C4'-P energy: -49.144 tors. eta vs tors. theta energy: -73.251 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -967.366882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.366882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.166882 (E_RNA) where: Base-Base interactions energy: -558.654 where: short stacking energy: -246.554 Base-Backbone interact. energy: 0.589 local terms energy: -267.101531 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -58.318 flat angles P-C4'-P energy: -38.357 tors. eta vs tors. theta energy: -72.357 Dist. restrs. and SS energy: -142.200 (S_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: 271 Temperature: 1.100000 Total energy: -946.374253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.374253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.174253 (E_RNA) where: Base-Base interactions energy: -529.285 where: short stacking energy: -221.788 Base-Backbone interact. energy: -3.715 local terms energy: -271.174843 where: bonds (distance) C4'-P energy: -55.245 bonds (distance) P-C4' energy: -55.437 flat angles C4'-P-C4' energy: -59.270 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -69.039 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -875.936823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.936823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.936823 (E_RNA) where: Base-Base interactions energy: -458.684 where: short stacking energy: -202.811 Base-Backbone interact. energy: -1.469 local terms energy: -271.784077 where: bonds (distance) C4'-P energy: -50.741 bonds (distance) P-C4' energy: -62.886 flat angles C4'-P-C4' energy: -58.107 flat angles P-C4'-P energy: -48.968 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: -144.000 (S_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: 271 Temperature: 1.200000 Total energy: -803.351284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.351284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.151284 (E_RNA) where: Base-Base interactions energy: -421.662 where: short stacking energy: -174.124 Base-Backbone interact. energy: 4.180 local terms energy: -243.669387 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -57.619 flat angles C4'-P-C4' energy: -49.168 flat angles P-C4'-P energy: -40.876 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -814.285672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.285672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.285672 (E_RNA) where: Base-Base interactions energy: -427.509 where: short stacking energy: -177.420 Base-Backbone interact. energy: -0.753 local terms energy: -242.023053 where: bonds (distance) C4'-P energy: -52.580 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -53.212 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -811.521091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.521091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.921091 (E_RNA) where: Base-Base interactions energy: -437.727 where: short stacking energy: -173.467 Base-Backbone interact. energy: -2.984 local terms energy: -232.210382 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -55.978 flat angles P-C4'-P energy: -37.461 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -715.694671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.694671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.094671 (E_RNA) where: Base-Base interactions energy: -388.094 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.992 local terms energy: -197.008480 where: bonds (distance) C4'-P energy: -51.040 bonds (distance) P-C4' energy: -37.123 flat angles C4'-P-C4' energy: -49.487 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1066.934834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.934834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.934834 (E_RNA) where: Base-Base interactions energy: -615.451 where: short stacking energy: -272.648 Base-Backbone interact. energy: -0.260 local terms energy: -307.223618 where: bonds (distance) C4'-P energy: -60.042 bonds (distance) P-C4' energy: -57.498 flat angles C4'-P-C4' energy: -64.744 flat angles P-C4'-P energy: -43.370 tors. eta vs tors. theta energy: -81.569 Dist. restrs. and SS energy: -144.000 (S_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: 272 Temperature: 0.950000 Total energy: -1028.534509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.534509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.534509 (E_RNA) where: Base-Base interactions energy: -598.388 where: short stacking energy: -258.517 Base-Backbone interact. energy: -1.281 local terms energy: -284.865872 where: bonds (distance) C4'-P energy: -50.926 bonds (distance) P-C4' energy: -54.958 flat angles C4'-P-C4' energy: -61.881 flat angles P-C4'-P energy: -41.019 tors. eta vs tors. theta energy: -76.083 Dist. restrs. and SS energy: -144.000 (S_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: 272 Temperature: 1.000000 Total energy: -1023.786300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.786300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.786300 (E_RNA) where: Base-Base interactions energy: -594.510 where: short stacking energy: -272.369 Base-Backbone interact. energy: 1.811 local terms energy: -287.087400 where: bonds (distance) C4'-P energy: -55.211 bonds (distance) P-C4' energy: -50.406 flat angles C4'-P-C4' energy: -63.082 flat angles P-C4'-P energy: -35.932 tors. eta vs tors. theta energy: -82.456 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -947.115820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.115820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.115820 (E_RNA) where: Base-Base interactions energy: -527.440 where: short stacking energy: -248.017 Base-Backbone interact. energy: -0.311 local terms energy: -275.365038 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -54.390 flat angles C4'-P-C4' energy: -59.627 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -75.529 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -958.855486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.855486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.855486 (E_RNA) where: Base-Base interactions energy: -546.441 where: short stacking energy: -242.869 Base-Backbone interact. energy: -0.357 local terms energy: -268.057784 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -49.673 flat angles C4'-P-C4' energy: -61.783 flat angles P-C4'-P energy: -40.089 tors. eta vs tors. theta energy: -70.841 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -852.309806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.309806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.909806 (E_RNA) where: Base-Base interactions energy: -453.782 where: short stacking energy: -203.175 Base-Backbone interact. energy: 1.215 local terms energy: -259.343016 where: bonds (distance) C4'-P energy: -56.407 bonds (distance) P-C4' energy: -57.626 flat angles C4'-P-C4' energy: -59.182 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -842.386193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.386193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.186193 (E_RNA) where: Base-Base interactions energy: -488.358 where: short stacking energy: -207.724 Base-Backbone interact. energy: 1.968 local terms energy: -213.795820 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -56.526 Dist. restrs. and SS energy: -142.200 (S_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: 272 Temperature: 1.250000 Total energy: -809.362996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.362996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.962996 (E_RNA) where: Base-Base interactions energy: -449.899 where: short stacking energy: -182.637 Base-Backbone interact. energy: -2.116 local terms energy: -216.947978 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -786.282303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.282303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.082303 (E_RNA) where: Base-Base interactions energy: -439.011 where: short stacking energy: -162.288 Base-Backbone interact. energy: 0.221 local terms energy: -205.291393 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -57.645 flat angles P-C4'-P energy: -36.561 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -748.756218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.756218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.356218 (E_RNA) where: Base-Base interactions energy: -398.720 where: short stacking energy: -177.211 Base-Backbone interact. energy: -0.865 local terms energy: -217.771465 where: bonds (distance) C4'-P energy: -48.791 bonds (distance) P-C4' energy: -47.148 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1072.666117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.666117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.466117 (E_RNA) where: Base-Base interactions energy: -636.294 where: short stacking energy: -272.793 Base-Backbone interact. energy: -0.980 local terms energy: -293.191406 where: bonds (distance) C4'-P energy: -55.191 bonds (distance) P-C4' energy: -55.413 flat angles C4'-P-C4' energy: -63.966 flat angles P-C4'-P energy: -39.877 tors. eta vs tors. theta energy: -78.744 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1035.164094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.164094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.764094 (E_RNA) where: Base-Base interactions energy: -594.511 where: short stacking energy: -254.249 Base-Backbone interact. energy: 0.742 local terms energy: -300.994362 where: bonds (distance) C4'-P energy: -57.266 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -65.251 flat angles P-C4'-P energy: -47.699 tors. eta vs tors. theta energy: -83.820 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1016.717607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.717607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.717607 (E_RNA) where: Base-Base interactions energy: -561.903 where: short stacking energy: -269.493 Base-Backbone interact. energy: 0.079 local terms energy: -310.893937 where: bonds (distance) C4'-P energy: -55.466 bonds (distance) P-C4' energy: -59.436 flat angles C4'-P-C4' energy: -66.639 flat angles P-C4'-P energy: -44.870 tors. eta vs tors. theta energy: -84.483 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -966.454277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.454277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.454277 (E_RNA) where: Base-Base interactions energy: -530.012 where: short stacking energy: -256.610 Base-Backbone interact. energy: 1.668 local terms energy: -294.110228 where: bonds (distance) C4'-P energy: -53.915 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -63.116 flat angles P-C4'-P energy: -50.761 tors. eta vs tors. theta energy: -76.448 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -947.482709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.482709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.282709 (E_RNA) where: Base-Base interactions energy: -531.498 where: short stacking energy: -228.129 Base-Backbone interact. energy: -0.789 local terms energy: -272.996182 where: bonds (distance) C4'-P energy: -52.240 bonds (distance) P-C4' energy: -60.281 flat angles C4'-P-C4' energy: -51.384 flat angles P-C4'-P energy: -39.542 tors. eta vs tors. theta energy: -69.549 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -878.240456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.240456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.640456 (E_RNA) where: Base-Base interactions energy: -476.771 where: short stacking energy: -213.797 Base-Backbone interact. energy: -2.811 local terms energy: -260.058175 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -54.492 flat angles C4'-P-C4' energy: -59.430 flat angles P-C4'-P energy: -42.807 tors. eta vs tors. theta energy: -57.386 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -847.872024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.872024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.872023 (E_RNA) where: Base-Base interactions energy: -467.458 where: short stacking energy: -200.504 Base-Backbone interact. energy: 0.696 local terms energy: -237.109856 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -58.828 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -54.045 Dist. restrs. and SS energy: -144.000 (S_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: 273 Temperature: 1.250000 Total energy: -816.451252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.451252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.851252 (E_RNA) where: Base-Base interactions energy: -428.278 where: short stacking energy: -165.635 Base-Backbone interact. energy: 1.021 local terms energy: -250.594124 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -63.577 flat angles C4'-P-C4' energy: -53.488 flat angles P-C4'-P energy: -40.787 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -782.214053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.214053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.214053 (E_RNA) where: Base-Base interactions energy: -423.804 where: short stacking energy: -176.455 Base-Backbone interact. energy: 1.303 local terms energy: -215.712366 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -48.204 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -761.979500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.979500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.779500 (E_RNA) where: Base-Base interactions energy: -401.958 where: short stacking energy: -164.819 Base-Backbone interact. energy: -0.323 local terms energy: -226.498891 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -58.279 flat angles C4'-P-C4' energy: -56.529 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -45.121 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1059.447931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.447931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.247931 (E_RNA) where: Base-Base interactions energy: -600.713 where: short stacking energy: -269.628 Base-Backbone interact. energy: -0.455 local terms energy: -316.079768 where: bonds (distance) C4'-P energy: -62.429 bonds (distance) P-C4' energy: -61.479 flat angles C4'-P-C4' energy: -67.814 flat angles P-C4'-P energy: -46.314 tors. eta vs tors. theta energy: -78.045 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1066.693457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.693457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.493457 (E_RNA) where: Base-Base interactions energy: -640.520 where: short stacking energy: -271.126 Base-Backbone interact. energy: -0.699 local terms energy: -283.274556 where: bonds (distance) C4'-P energy: -52.024 bonds (distance) P-C4' energy: -55.320 flat angles C4'-P-C4' energy: -58.087 flat angles P-C4'-P energy: -44.668 tors. eta vs tors. theta energy: -73.175 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1001.287863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.287863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.087863 (E_RNA) where: Base-Base interactions energy: -564.005 where: short stacking energy: -263.641 Base-Backbone interact. energy: 0.084 local terms energy: -295.167315 where: bonds (distance) C4'-P energy: -49.829 bonds (distance) P-C4' energy: -56.975 flat angles C4'-P-C4' energy: -57.884 flat angles P-C4'-P energy: -51.502 tors. eta vs tors. theta energy: -78.978 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -985.386992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.386992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.386992 (E_RNA) where: Base-Base interactions energy: -562.157 where: short stacking energy: -250.682 Base-Backbone interact. energy: -0.417 local terms energy: -278.813312 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -58.445 flat angles P-C4'-P energy: -46.698 tors. eta vs tors. theta energy: -81.025 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -954.867610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.867610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.667610 (E_RNA) where: Base-Base interactions energy: -542.526 where: short stacking energy: -221.799 Base-Backbone interact. energy: -1.160 local terms energy: -268.981035 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -55.086 flat angles C4'-P-C4' energy: -55.644 flat angles P-C4'-P energy: -43.240 tors. eta vs tors. theta energy: -67.897 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -890.015043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.015043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.615043 (E_RNA) where: Base-Base interactions energy: -503.499 where: short stacking energy: -209.938 Base-Backbone interact. energy: 2.415 local terms energy: -248.531301 where: bonds (distance) C4'-P energy: -52.724 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -58.578 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -58.175 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -821.967177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.967177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.367177 (E_RNA) where: Base-Base interactions energy: -432.375 where: short stacking energy: -186.922 Base-Backbone interact. energy: -1.941 local terms energy: -249.051043 where: bonds (distance) C4'-P energy: -49.960 bonds (distance) P-C4' energy: -54.735 flat angles C4'-P-C4' energy: -59.051 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -54.374 Dist. restrs. and SS energy: -138.600 (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: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -784.863452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.863452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.663452 (E_RNA) where: Base-Base interactions energy: -426.679 where: short stacking energy: -201.492 Base-Backbone interact. energy: -1.261 local terms energy: -214.724155 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -53.948 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -780.932785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.932785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.732785 (E_RNA) where: Base-Base interactions energy: -410.907 where: short stacking energy: -177.949 Base-Backbone interact. energy: -1.045 local terms energy: -226.780701 where: bonds (distance) C4'-P energy: -54.529 bonds (distance) P-C4' energy: -55.767 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -785.710432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.710432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.310432 (E_RNA) where: Base-Base interactions energy: -433.754 where: short stacking energy: -181.142 Base-Backbone interact. energy: -0.006 local terms energy: -211.550234 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -53.485 flat angles C4'-P-C4' energy: -50.033 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -43.840 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1064.928413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.928413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.728413 (E_RNA) where: Base-Base interactions energy: -615.927 where: short stacking energy: -273.175 Base-Backbone interact. energy: -0.648 local terms energy: -306.153087 where: bonds (distance) C4'-P energy: -66.751 bonds (distance) P-C4' energy: -54.432 flat angles C4'-P-C4' energy: -58.348 flat angles P-C4'-P energy: -46.579 tors. eta vs tors. theta energy: -80.043 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1046.965620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.965620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.765620 (E_RNA) where: Base-Base interactions energy: -602.753 where: short stacking energy: -257.772 Base-Backbone interact. energy: -0.761 local terms energy: -301.251502 where: bonds (distance) C4'-P energy: -64.084 bonds (distance) P-C4' energy: -53.570 flat angles C4'-P-C4' energy: -62.862 flat angles P-C4'-P energy: -43.127 tors. eta vs tors. theta energy: -77.609 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -997.826140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.826140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.626140 (E_RNA) where: Base-Base interactions energy: -567.630 where: short stacking energy: -237.817 Base-Backbone interact. energy: 0.420 local terms energy: -288.415873 where: bonds (distance) C4'-P energy: -52.749 bonds (distance) P-C4' energy: -57.893 flat angles C4'-P-C4' energy: -60.957 flat angles P-C4'-P energy: -50.784 tors. eta vs tors. theta energy: -66.033 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -992.722481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.722481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.322481 (E_RNA) where: Base-Base interactions energy: -567.540 where: short stacking energy: -250.270 Base-Backbone interact. energy: -0.536 local terms energy: -284.247080 where: bonds (distance) C4'-P energy: -54.839 bonds (distance) P-C4' energy: -51.968 flat angles C4'-P-C4' energy: -61.669 flat angles P-C4'-P energy: -37.816 tors. eta vs tors. theta energy: -77.955 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -930.905852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.905852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.305852 (E_RNA) where: Base-Base interactions energy: -520.872 where: short stacking energy: -228.947 Base-Backbone interact. energy: -0.204 local terms energy: -271.229620 where: bonds (distance) C4'-P energy: -50.816 bonds (distance) P-C4' energy: -57.292 flat angles C4'-P-C4' energy: -58.081 flat angles P-C4'-P energy: -37.549 tors. eta vs tors. theta energy: -67.491 Dist. restrs. and SS energy: -138.600 (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: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -875.164547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.164547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.964547 (E_RNA) where: Base-Base interactions energy: -476.620 where: short stacking energy: -204.259 Base-Backbone interact. energy: -1.201 local terms energy: -255.143270 where: bonds (distance) C4'-P energy: -51.525 bonds (distance) P-C4' energy: -51.851 flat angles C4'-P-C4' energy: -56.993 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -56.832 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -819.643978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.643978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.643978 (E_RNA) where: Base-Base interactions energy: -438.338 where: short stacking energy: -193.937 Base-Backbone interact. energy: -0.712 local terms energy: -245.594502 where: bonds (distance) C4'-P energy: -51.521 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -57.708 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -57.018 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -772.485117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.485117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.285117 (E_RNA) where: Base-Base interactions energy: -410.223 where: short stacking energy: -178.162 Base-Backbone interact. energy: -2.837 local terms energy: -217.224740 where: bonds (distance) C4'-P energy: -50.959 bonds (distance) P-C4' energy: -51.329 flat angles C4'-P-C4' energy: -43.443 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -763.814781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.814781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.214781 (E_RNA) where: Base-Base interactions energy: -421.329 where: short stacking energy: -173.220 Base-Backbone interact. energy: 2.219 local terms energy: -206.104546 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -40.146 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -711.081392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.081392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.681392 (E_RNA) where: Base-Base interactions energy: -377.031 where: short stacking energy: -145.486 Base-Backbone interact. energy: 0.948 local terms energy: -194.598036 where: bonds (distance) C4'-P energy: -53.859 bonds (distance) P-C4' energy: -53.655 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -27.757 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1051.454168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.454168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.054168 (E_RNA) where: Base-Base interactions energy: -603.945 where: short stacking energy: -271.641 Base-Backbone interact. energy: -0.483 local terms energy: -306.626730 where: bonds (distance) C4'-P energy: -53.711 bonds (distance) P-C4' energy: -59.391 flat angles C4'-P-C4' energy: -65.323 flat angles P-C4'-P energy: -47.041 tors. eta vs tors. theta energy: -81.160 Dist. restrs. and SS energy: -140.400 (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: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1045.578797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.578797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.778797 (E_RNA) where: Base-Base interactions energy: -619.745 where: short stacking energy: -274.761 Base-Backbone interact. energy: -0.202 local terms energy: -288.832488 where: bonds (distance) C4'-P energy: -61.206 bonds (distance) P-C4' energy: -54.744 flat angles C4'-P-C4' energy: -59.789 flat angles P-C4'-P energy: -37.597 tors. eta vs tors. theta energy: -75.497 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1015.770171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.770171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.570171 (E_RNA) where: Base-Base interactions energy: -589.825 where: short stacking energy: -281.399 Base-Backbone interact. energy: -0.922 local terms energy: -282.822544 where: bonds (distance) C4'-P energy: -50.294 bonds (distance) P-C4' energy: -53.751 flat angles C4'-P-C4' energy: -62.793 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -80.886 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -960.489343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.489343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.089343 (E_RNA) where: Base-Base interactions energy: -544.693 where: short stacking energy: -253.173 Base-Backbone interact. energy: 0.967 local terms energy: -276.362569 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -57.484 flat angles C4'-P-C4' energy: -57.675 flat angles P-C4'-P energy: -39.956 tors. eta vs tors. theta energy: -76.305 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -944.040484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.040484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.040484 (E_RNA) where: Base-Base interactions energy: -540.890 where: short stacking energy: -236.525 Base-Backbone interact. energy: -0.941 local terms energy: -258.210011 where: bonds (distance) C4'-P energy: -52.899 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -60.046 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -66.202 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -923.043388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.043388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.043388 (E_RNA) where: Base-Base interactions energy: -519.597 where: short stacking energy: -225.929 Base-Backbone interact. energy: -1.014 local terms energy: -258.432350 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -58.480 flat angles C4'-P-C4' energy: -52.869 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -64.199 Dist. restrs. and SS energy: -144.000 (S_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: 276 Temperature: 1.200000 Total energy: -853.176367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.176367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.576367 (E_RNA) where: Base-Base interactions energy: -474.850 where: short stacking energy: -204.027 Base-Backbone interact. energy: -1.985 local terms energy: -237.741756 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -47.894 flat angles C4'-P-C4' energy: -53.607 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -57.456 Dist. restrs. and SS energy: -138.600 (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: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -788.419579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.419579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.019579 (E_RNA) where: Base-Base interactions energy: -418.908 where: short stacking energy: -177.296 Base-Backbone interact. energy: -1.051 local terms energy: -228.060255 where: bonds (distance) C4'-P energy: -52.656 bonds (distance) P-C4' energy: -49.237 flat angles C4'-P-C4' energy: -47.831 flat angles P-C4'-P energy: -40.159 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -766.716104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.716104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.716104 (E_RNA) where: Base-Base interactions energy: -418.154 where: short stacking energy: -185.473 Base-Backbone interact. energy: 0.800 local terms energy: -214.362280 where: bonds (distance) C4'-P energy: -52.959 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -46.931 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: -135.000 (S_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: 276 Temperature: 1.350000 Total energy: -747.321022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.321022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.321022 (E_RNA) where: Base-Base interactions energy: -428.301 where: short stacking energy: -185.871 Base-Backbone interact. energy: 0.565 local terms energy: -175.585855 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -36.352 flat angles C4'-P-C4' energy: -46.925 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -41.674 Dist. restrs. and SS energy: -144.000 (S_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: 277 Temperature: 0.900000 Total energy: -1071.479937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.479937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.079937 (E_RNA) where: Base-Base interactions energy: -607.009 where: short stacking energy: -279.542 Base-Backbone interact. energy: -0.284 local terms energy: -323.786847 where: bonds (distance) C4'-P energy: -59.495 bonds (distance) P-C4' energy: -58.542 flat angles C4'-P-C4' energy: -66.885 flat angles P-C4'-P energy: -47.311 tors. eta vs tors. theta energy: -91.554 Dist. restrs. and SS energy: -140.400 (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: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1056.712007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.712007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.512007 (E_RNA) where: Base-Base interactions energy: -619.340 where: short stacking energy: -268.884 Base-Backbone interact. energy: 0.013 local terms energy: -295.185007 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -66.698 flat angles C4'-P-C4' energy: -61.220 flat angles P-C4'-P energy: -43.514 tors. eta vs tors. theta energy: -75.327 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1029.542929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.542929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.342929 (E_RNA) where: Base-Base interactions energy: -588.033 where: short stacking energy: -265.631 Base-Backbone interact. energy: -0.149 local terms energy: -299.160784 where: bonds (distance) C4'-P energy: -57.214 bonds (distance) P-C4' energy: -57.964 flat angles C4'-P-C4' energy: -62.326 flat angles P-C4'-P energy: -42.028 tors. eta vs tors. theta energy: -79.629 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -952.171953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.171953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.171953 (E_RNA) where: Base-Base interactions energy: -552.131 where: short stacking energy: -241.216 Base-Backbone interact. energy: -0.488 local terms energy: -264.553093 where: bonds (distance) C4'-P energy: -47.108 bonds (distance) P-C4' energy: -55.464 flat angles C4'-P-C4' energy: -56.240 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -71.907 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -897.277205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.277205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.277205 (E_RNA) where: Base-Base interactions energy: -491.369 where: short stacking energy: -217.699 Base-Backbone interact. energy: -1.087 local terms energy: -260.821934 where: bonds (distance) C4'-P energy: -55.376 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -59.068 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -61.985 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -902.042838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.042838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.042838 (E_RNA) where: Base-Base interactions energy: -489.400 where: short stacking energy: -218.414 Base-Backbone interact. energy: 1.073 local terms energy: -269.715959 where: bonds (distance) C4'-P energy: -53.175 bonds (distance) P-C4' energy: -55.983 flat angles C4'-P-C4' energy: -58.033 flat angles P-C4'-P energy: -36.686 tors. eta vs tors. theta energy: -65.838 Dist. restrs. and SS energy: -144.000 (S_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: 277 Temperature: 1.200000 Total energy: -858.784861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.784861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.384861 (E_RNA) where: Base-Base interactions energy: -458.390 where: short stacking energy: -197.989 Base-Backbone interact. energy: -1.815 local terms energy: -258.179826 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -52.271 flat angles C4'-P-C4' energy: -57.611 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -67.540 Dist. restrs. and SS energy: -140.400 (S_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: 277 Temperature: 1.250000 Total energy: -770.457610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.457610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.857610 (E_RNA) where: Base-Base interactions energy: -409.176 where: short stacking energy: -180.673 Base-Backbone interact. energy: -1.480 local terms energy: -221.201301 where: bonds (distance) C4'-P energy: -48.757 bonds (distance) P-C4' energy: -46.888 flat angles C4'-P-C4' energy: -54.539 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -776.683440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.683440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.483440 (E_RNA) where: Base-Base interactions energy: -423.995 where: short stacking energy: -183.845 Base-Backbone interact. energy: 0.482 local terms energy: -210.970543 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -44.960 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -753.167914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.167914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.167914 (E_RNA) where: Base-Base interactions energy: -416.282 where: short stacking energy: -160.611 Base-Backbone interact. energy: -0.131 local terms energy: -201.754475 where: bonds (distance) C4'-P energy: -46.895 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -30.846 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1059.652658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.652658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.652658 (E_RNA) where: Base-Base interactions energy: -630.095 where: short stacking energy: -264.183 Base-Backbone interact. energy: -1.555 local terms energy: -284.002505 where: bonds (distance) C4'-P energy: -50.433 bonds (distance) P-C4' energy: -57.003 flat angles C4'-P-C4' energy: -64.485 flat angles P-C4'-P energy: -41.365 tors. eta vs tors. theta energy: -70.717 Dist. restrs. and SS energy: -144.000 (S_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: 278 Temperature: 0.950000 Total energy: -1025.171451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.171451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.971451 (E_RNA) where: Base-Base interactions energy: -571.759 where: short stacking energy: -270.684 Base-Backbone interact. energy: -0.283 local terms energy: -310.929692 where: bonds (distance) C4'-P energy: -57.449 bonds (distance) P-C4' energy: -55.327 flat angles C4'-P-C4' energy: -71.971 flat angles P-C4'-P energy: -48.770 tors. eta vs tors. theta energy: -77.412 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1014.750434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.750434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.350434 (E_RNA) where: Base-Base interactions energy: -576.717 where: short stacking energy: -259.153 Base-Backbone interact. energy: -1.629 local terms energy: -296.003747 where: bonds (distance) C4'-P energy: -57.640 bonds (distance) P-C4' energy: -56.339 flat angles C4'-P-C4' energy: -64.914 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -82.198 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -975.770437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.770437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.570437 (E_RNA) where: Base-Base interactions energy: -562.941 where: short stacking energy: -244.615 Base-Backbone interact. energy: -0.152 local terms energy: -270.477338 where: bonds (distance) C4'-P energy: -58.782 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -52.789 flat angles P-C4'-P energy: -45.300 tors. eta vs tors. theta energy: -69.919 Dist. restrs. and SS energy: -142.200 (S_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: 278 Temperature: 1.100000 Total energy: -931.966773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.966773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.566773 (E_RNA) where: Base-Base interactions energy: -524.806 where: short stacking energy: -236.542 Base-Backbone interact. energy: -1.705 local terms energy: -265.056074 where: bonds (distance) C4'-P energy: -48.782 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -54.837 flat angles P-C4'-P energy: -39.944 tors. eta vs tors. theta energy: -73.483 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -907.366815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.366815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.966815 (E_RNA) where: Base-Base interactions energy: -516.298 where: short stacking energy: -217.475 Base-Backbone interact. energy: -0.641 local terms energy: -250.028548 where: bonds (distance) C4'-P energy: -47.680 bonds (distance) P-C4' energy: -56.311 flat angles C4'-P-C4' energy: -55.203 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -67.893 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -863.377904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.377904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.377904 (E_RNA) where: Base-Base interactions energy: -468.053 where: short stacking energy: -204.404 Base-Backbone interact. energy: 1.273 local terms energy: -252.597838 where: bonds (distance) C4'-P energy: -58.088 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -44.944 tors. eta vs tors. theta energy: -52.628 Dist. restrs. and SS energy: -144.000 (S_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: 278 Temperature: 1.250000 Total energy: -807.202933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.202933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.602933 (E_RNA) where: Base-Base interactions energy: -430.626 where: short stacking energy: -186.268 Base-Backbone interact. energy: -0.393 local terms energy: -237.584365 where: bonds (distance) C4'-P energy: -47.802 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -62.418 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -772.861876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.861876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.461876 (E_RNA) where: Base-Base interactions energy: -407.461 where: short stacking energy: -170.263 Base-Backbone interact. energy: -1.033 local terms energy: -223.967476 where: bonds (distance) C4'-P energy: -52.664 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: -140.400 (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: 278 Temperature: 1.350000 Total energy: -738.599747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.599747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.199747 (E_RNA) where: Base-Base interactions energy: -399.338 where: short stacking energy: -171.620 Base-Backbone interact. energy: -0.583 local terms energy: -198.278957 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -47.780 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1084.097279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.097279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.897279 (E_RNA) where: Base-Base interactions energy: -634.763 where: short stacking energy: -274.589 Base-Backbone interact. energy: 0.254 local terms energy: -307.389156 where: bonds (distance) C4'-P energy: -50.368 bonds (distance) P-C4' energy: -62.502 flat angles C4'-P-C4' energy: -64.641 flat angles P-C4'-P energy: -48.251 tors. eta vs tors. theta energy: -81.626 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1052.677959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.677959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.677959 (E_RNA) where: Base-Base interactions energy: -604.317 where: short stacking energy: -263.495 Base-Backbone interact. energy: -1.009 local terms energy: -303.351772 where: bonds (distance) C4'-P energy: -64.022 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -63.803 flat angles P-C4'-P energy: -43.286 tors. eta vs tors. theta energy: -80.825 Dist. restrs. and SS energy: -144.000 (S_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: 279 Temperature: 1.000000 Total energy: -1009.051170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.051170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.651170 (E_RNA) where: Base-Base interactions energy: -574.306 where: short stacking energy: -252.435 Base-Backbone interact. energy: -0.667 local terms energy: -293.678965 where: bonds (distance) C4'-P energy: -54.554 bonds (distance) P-C4' energy: -51.105 flat angles C4'-P-C4' energy: -59.770 flat angles P-C4'-P energy: -46.680 tors. eta vs tors. theta energy: -81.571 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -970.576894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.576894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.376894 (E_RNA) where: Base-Base interactions energy: -555.994 where: short stacking energy: -242.760 Base-Backbone interact. energy: -0.415 local terms energy: -271.967663 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -63.564 flat angles C4'-P-C4' energy: -53.149 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -75.193 Dist. restrs. and SS energy: -142.200 (S_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: 279 Temperature: 1.100000 Total energy: -925.183820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.183820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.783820 (E_RNA) where: Base-Base interactions energy: -504.136 where: short stacking energy: -223.323 Base-Backbone interact. energy: 1.588 local terms energy: -282.235411 where: bonds (distance) C4'-P energy: -52.041 bonds (distance) P-C4' energy: -57.505 flat angles C4'-P-C4' energy: -61.828 flat angles P-C4'-P energy: -43.975 tors. eta vs tors. theta energy: -66.886 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -891.648603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.648603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.448603 (E_RNA) where: Base-Base interactions energy: -481.533 where: short stacking energy: -214.932 Base-Backbone interact. energy: -0.434 local terms energy: -267.481275 where: bonds (distance) C4'-P energy: -51.057 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -60.771 flat angles P-C4'-P energy: -41.373 tors. eta vs tors. theta energy: -67.116 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -899.208867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.208867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.008867 (E_RNA) where: Base-Base interactions energy: -484.246 where: short stacking energy: -211.668 Base-Backbone interact. energy: -0.267 local terms energy: -272.495381 where: bonds (distance) C4'-P energy: -57.152 bonds (distance) P-C4' energy: -53.263 flat angles C4'-P-C4' energy: -57.432 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -69.492 Dist. restrs. and SS energy: -142.200 (S_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: 279 Temperature: 1.250000 Total energy: -802.841947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.841947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.041947 (E_RNA) where: Base-Base interactions energy: -448.809 where: short stacking energy: -173.247 Base-Backbone interact. energy: 0.384 local terms energy: -217.617014 where: bonds (distance) C4'-P energy: -46.666 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -50.927 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -788.463707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.463707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.263707 (E_RNA) where: Base-Base interactions energy: -433.190 where: short stacking energy: -195.201 Base-Backbone interact. energy: -0.950 local terms energy: -221.124097 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -52.455 flat angles P-C4'-P energy: -37.339 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -703.114423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.114423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.114423 (E_RNA) where: Base-Base interactions energy: -368.294 where: short stacking energy: -141.643 Base-Backbone interact. energy: 0.097 local terms energy: -190.917808 where: bonds (distance) C4'-P energy: -49.291 bonds (distance) P-C4' energy: -46.850 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -28.796 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1086.294755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.294755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.294755 (E_RNA) where: Base-Base interactions energy: -646.997 where: short stacking energy: -296.335 Base-Backbone interact. energy: -0.331 local terms energy: -294.967071 where: bonds (distance) C4'-P energy: -50.581 bonds (distance) P-C4' energy: -52.889 flat angles C4'-P-C4' energy: -65.114 flat angles P-C4'-P energy: -41.979 tors. eta vs tors. theta energy: -84.404 Dist. restrs. and SS energy: -144.000 (S_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: 280 Temperature: 0.950000 Total energy: -1036.658798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.658798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.258798 (E_RNA) where: Base-Base interactions energy: -597.935 where: short stacking energy: -273.540 Base-Backbone interact. energy: -0.760 local terms energy: -297.564071 where: bonds (distance) C4'-P energy: -50.539 bonds (distance) P-C4' energy: -53.442 flat angles C4'-P-C4' energy: -64.765 flat angles P-C4'-P energy: -48.923 tors. eta vs tors. theta energy: -79.894 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -994.697033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.697033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.097033 (E_RNA) where: Base-Base interactions energy: -550.687 where: short stacking energy: -240.912 Base-Backbone interact. energy: 0.195 local terms energy: -305.604955 where: bonds (distance) C4'-P energy: -60.018 bonds (distance) P-C4' energy: -61.923 flat angles C4'-P-C4' energy: -66.877 flat angles P-C4'-P energy: -39.981 tors. eta vs tors. theta energy: -76.806 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -986.932474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.932474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.732474 (E_RNA) where: Base-Base interactions energy: -570.836 where: short stacking energy: -249.199 Base-Backbone interact. energy: -0.421 local terms energy: -273.475841 where: bonds (distance) C4'-P energy: -56.838 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -58.374 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -77.312 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -923.255060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.255060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.255060 (E_RNA) where: Base-Base interactions energy: -519.659 where: short stacking energy: -218.837 Base-Backbone interact. energy: -0.112 local terms energy: -259.484631 where: bonds (distance) C4'-P energy: -54.734 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -49.556 flat angles P-C4'-P energy: -46.507 tors. eta vs tors. theta energy: -60.630 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -914.737807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.737807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.737807 (E_RNA) where: Base-Base interactions energy: -513.446 where: short stacking energy: -223.173 Base-Backbone interact. energy: 1.433 local terms energy: -258.724763 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -54.808 flat angles C4'-P-C4' energy: -56.769 flat angles P-C4'-P energy: -44.410 tors. eta vs tors. theta energy: -59.307 Dist. restrs. and SS energy: -144.000 (S_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: 280 Temperature: 1.200000 Total energy: -868.415664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.415664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.415664 (E_RNA) where: Base-Base interactions energy: -494.506 where: short stacking energy: -220.859 Base-Backbone interact. energy: -0.999 local terms energy: -228.911001 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -57.873 flat angles C4'-P-C4' energy: -48.810 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -62.271 Dist. restrs. and SS energy: -144.000 (S_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: 280 Temperature: 1.250000 Total energy: -832.065444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.065444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.065444 (E_RNA) where: Base-Base interactions energy: -456.265 where: short stacking energy: -181.524 Base-Backbone interact. energy: 1.231 local terms energy: -233.031736 where: bonds (distance) C4'-P energy: -41.130 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -53.919 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: -144.000 (S_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: 280 Temperature: 1.300000 Total energy: -780.744379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.744379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.544379 (E_RNA) where: Base-Base interactions energy: -433.662 where: short stacking energy: -186.481 Base-Backbone interact. energy: 5.110 local terms energy: -209.992562 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -50.706 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -769.820920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.820920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.820920 (E_RNA) where: Base-Base interactions energy: -435.491 where: short stacking energy: -185.749 Base-Backbone interact. energy: 3.917 local terms energy: -194.246960 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -47.017 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -43.567 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1067.186628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.186628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.186628 (E_RNA) where: Base-Base interactions energy: -623.849 where: short stacking energy: -283.707 Base-Backbone interact. energy: -0.739 local terms energy: -298.598413 where: bonds (distance) C4'-P energy: -54.876 bonds (distance) P-C4' energy: -56.114 flat angles C4'-P-C4' energy: -66.626 flat angles P-C4'-P energy: -40.290 tors. eta vs tors. theta energy: -80.692 Dist. restrs. and SS energy: -144.000 (S_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: 281 Temperature: 0.950000 Total energy: -1060.732093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.732093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.532093 (E_RNA) where: Base-Base interactions energy: -622.723 where: short stacking energy: -281.603 Base-Backbone interact. energy: -0.223 local terms energy: -295.585962 where: bonds (distance) C4'-P energy: -51.726 bonds (distance) P-C4' energy: -53.866 flat angles C4'-P-C4' energy: -65.218 flat angles P-C4'-P energy: -41.946 tors. eta vs tors. theta energy: -82.829 Dist. restrs. and SS energy: -142.200 (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: 281 Temperature: 1.000000 Total energy: -1011.666590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.666590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.466590 (E_RNA) where: Base-Base interactions energy: -582.011 where: short stacking energy: -248.916 Base-Backbone interact. energy: -0.147 local terms energy: -287.308877 where: bonds (distance) C4'-P energy: -56.379 bonds (distance) P-C4' energy: -52.782 flat angles C4'-P-C4' energy: -67.690 flat angles P-C4'-P energy: -45.332 tors. eta vs tors. theta energy: -65.126 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -922.233453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.233453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.833453 (E_RNA) where: Base-Base interactions energy: -514.666 where: short stacking energy: -230.642 Base-Backbone interact. energy: 0.132 local terms energy: -267.298856 where: bonds (distance) C4'-P energy: -55.533 bonds (distance) P-C4' energy: -55.852 flat angles C4'-P-C4' energy: -60.331 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -60.174 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -956.228576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.228576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.228576 (E_RNA) where: Base-Base interactions energy: -550.132 where: short stacking energy: -237.539 Base-Backbone interact. energy: -0.963 local terms energy: -261.133281 where: bonds (distance) C4'-P energy: -49.043 bonds (distance) P-C4' energy: -52.890 flat angles C4'-P-C4' energy: -53.517 flat angles P-C4'-P energy: -42.515 tors. eta vs tors. theta energy: -63.168 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -878.937141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.937141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.537141 (E_RNA) where: Base-Base interactions energy: -473.195 where: short stacking energy: -207.941 Base-Backbone interact. energy: -1.076 local terms energy: -264.265887 where: bonds (distance) C4'-P energy: -59.881 bonds (distance) P-C4' energy: -53.122 flat angles C4'-P-C4' energy: -61.286 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -54.534 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -808.854840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.854840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.654840 (E_RNA) where: Base-Base interactions energy: -435.196 where: short stacking energy: -201.729 Base-Backbone interact. energy: -0.654 local terms energy: -230.805387 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -51.359 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -37.133 tors. eta vs tors. theta energy: -54.126 Dist. restrs. and SS energy: -142.200 (S_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: 281 Temperature: 1.250000 Total energy: -829.818151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.818151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.618151 (E_RNA) where: Base-Base interactions energy: -456.989 where: short stacking energy: -192.580 Base-Backbone interact. energy: -0.724 local terms energy: -229.905245 where: bonds (distance) C4'-P energy: -54.553 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -54.153 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -795.253583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.253583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.853583 (E_RNA) where: Base-Base interactions energy: -432.640 where: short stacking energy: -193.993 Base-Backbone interact. energy: -1.593 local terms energy: -220.620219 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -52.385 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: -140.400 (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: 281 Temperature: 1.350000 Total energy: -773.420288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.420288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.820288 (E_RNA) where: Base-Base interactions energy: -422.604 where: short stacking energy: -176.940 Base-Backbone interact. energy: 0.508 local terms energy: -212.723945 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -53.370 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1061.391771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.391771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.991771 (E_RNA) where: Base-Base interactions energy: -600.594 where: short stacking energy: -272.324 Base-Backbone interact. energy: -0.823 local terms energy: -319.574372 where: bonds (distance) C4'-P energy: -66.038 bonds (distance) P-C4' energy: -49.295 flat angles C4'-P-C4' energy: -71.903 flat angles P-C4'-P energy: -49.613 tors. eta vs tors. theta energy: -82.726 Dist. restrs. and SS energy: -140.400 (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: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1047.809486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.809486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.609486 (E_RNA) where: Base-Base interactions energy: -629.671 where: short stacking energy: -272.506 Base-Backbone interact. energy: -0.920 local terms energy: -275.018271 where: bonds (distance) C4'-P energy: -52.882 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -62.210 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -79.515 Dist. restrs. and SS energy: -142.200 (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: 282 Temperature: 1.000000 Total energy: -986.711902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.711902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.911902 (E_RNA) where: Base-Base interactions energy: -564.496 where: short stacking energy: -241.368 Base-Backbone interact. energy: -0.686 local terms energy: -284.729851 where: bonds (distance) C4'-P energy: -54.292 bonds (distance) P-C4' energy: -56.991 flat angles C4'-P-C4' energy: -62.300 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -77.516 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -962.294720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.294720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.294720 (E_RNA) where: Base-Base interactions energy: -539.427 where: short stacking energy: -230.944 Base-Backbone interact. energy: 0.718 local terms energy: -279.585374 where: bonds (distance) C4'-P energy: -59.251 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -58.173 flat angles P-C4'-P energy: -41.548 tors. eta vs tors. theta energy: -69.730 Dist. restrs. and SS energy: -144.000 (S_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: 282 Temperature: 1.100000 Total energy: -972.088026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.088026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.888026 (E_RNA) where: Base-Base interactions energy: -572.268 where: short stacking energy: -245.526 Base-Backbone interact. energy: -0.759 local terms energy: -256.860531 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -56.402 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -77.194 Dist. restrs. and SS energy: -142.200 (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: 282 Temperature: 1.150000 Total energy: -843.442914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.442914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.442914 (E_RNA) where: Base-Base interactions energy: -467.920 where: short stacking energy: -196.688 Base-Backbone interact. energy: 0.704 local terms energy: -232.226447 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -51.485 flat angles C4'-P-C4' energy: -53.580 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -53.001 Dist. restrs. and SS energy: -144.000 (S_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: 282 Temperature: 1.200000 Total energy: -820.510719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.510719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.310719 (E_RNA) where: Base-Base interactions energy: -442.624 where: short stacking energy: -192.727 Base-Backbone interact. energy: -0.743 local terms energy: -234.944236 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -57.752 flat angles C4'-P-C4' energy: -50.148 flat angles P-C4'-P energy: -40.708 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: -142.200 (S_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: 282 Temperature: 1.250000 Total energy: -806.613105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.613105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.213105 (E_RNA) where: Base-Base interactions energy: -441.724 where: short stacking energy: -174.317 Base-Backbone interact. energy: 0.374 local terms energy: -224.862958 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -50.648 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -789.063791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.063791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.463791 (E_RNA) where: Base-Base interactions energy: -435.646 where: short stacking energy: -173.676 Base-Backbone interact. energy: 0.178 local terms energy: -214.996335 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -53.519 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -773.718942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.718942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.318942 (E_RNA) where: Base-Base interactions energy: -412.582 where: short stacking energy: -177.561 Base-Backbone interact. energy: 0.147 local terms energy: -220.884515 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -58.961 flat angles P-C4'-P energy: -35.881 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1060.928988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.928988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.328988 (E_RNA) where: Base-Base interactions energy: -623.864 where: short stacking energy: -277.182 Base-Backbone interact. energy: 3.312 local terms energy: -301.776286 where: bonds (distance) C4'-P energy: -52.565 bonds (distance) P-C4' energy: -51.391 flat angles C4'-P-C4' energy: -68.757 flat angles P-C4'-P energy: -47.184 tors. eta vs tors. theta energy: -81.879 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1053.579993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.579993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.579993 (E_RNA) where: Base-Base interactions energy: -617.219 where: short stacking energy: -271.654 Base-Backbone interact. energy: 1.282 local terms energy: -293.642993 where: bonds (distance) C4'-P energy: -54.435 bonds (distance) P-C4' energy: -56.648 flat angles C4'-P-C4' energy: -62.704 flat angles P-C4'-P energy: -44.770 tors. eta vs tors. theta energy: -75.086 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1013.191534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.191534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.591534 (E_RNA) where: Base-Base interactions energy: -580.432 where: short stacking energy: -259.029 Base-Backbone interact. energy: -0.439 local terms energy: -293.720863 where: bonds (distance) C4'-P energy: -56.576 bonds (distance) P-C4' energy: -58.070 flat angles C4'-P-C4' energy: -58.625 flat angles P-C4'-P energy: -47.767 tors. eta vs tors. theta energy: -72.683 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -981.208813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.208813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.208813 (E_RNA) where: Base-Base interactions energy: -553.506 where: short stacking energy: -241.920 Base-Backbone interact. energy: 0.130 local terms energy: -283.832494 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -55.327 flat angles C4'-P-C4' energy: -57.664 flat angles P-C4'-P energy: -44.116 tors. eta vs tors. theta energy: -77.020 Dist. restrs. and SS energy: -144.000 (S_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: 283 Temperature: 1.100000 Total energy: -925.063213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.063213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.663213 (E_RNA) where: Base-Base interactions energy: -517.450 where: short stacking energy: -234.607 Base-Backbone interact. energy: 0.259 local terms energy: -267.472532 where: bonds (distance) C4'-P energy: -52.531 bonds (distance) P-C4' energy: -62.932 flat angles C4'-P-C4' energy: -57.788 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -66.233 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -851.719256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.719256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.719256 (E_RNA) where: Base-Base interactions energy: -458.176 where: short stacking energy: -216.812 Base-Backbone interact. energy: -0.330 local terms energy: -249.212688 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -51.171 flat angles C4'-P-C4' energy: -53.605 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -59.053 Dist. restrs. and SS energy: -144.000 (S_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: 283 Temperature: 1.200000 Total energy: -802.586284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.586284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.386284 (E_RNA) where: Base-Base interactions energy: -426.086 where: short stacking energy: -188.350 Base-Backbone interact. energy: -0.987 local terms energy: -233.313361 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -54.285 flat angles C4'-P-C4' energy: -58.626 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -785.175714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.175714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.375714 (E_RNA) where: Base-Base interactions energy: -422.817 where: short stacking energy: -167.827 Base-Backbone interact. energy: -1.685 local terms energy: -223.874185 where: bonds (distance) C4'-P energy: -47.973 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -44.322 tors. eta vs tors. theta energy: -44.164 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -778.911818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.911818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.711818 (E_RNA) where: Base-Base interactions energy: -437.896 where: short stacking energy: -177.970 Base-Backbone interact. energy: -0.450 local terms energy: -198.366330 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -45.910 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -44.870 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -739.307050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.307050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.707050 (E_RNA) where: Base-Base interactions energy: -390.779 where: short stacking energy: -164.251 Base-Backbone interact. energy: -1.655 local terms energy: -208.272942 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -50.670 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1076.695483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.695483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.695483 (E_RNA) where: Base-Base interactions energy: -630.936 where: short stacking energy: -271.205 Base-Backbone interact. energy: -0.964 local terms energy: -300.795483 where: bonds (distance) C4'-P energy: -56.128 bonds (distance) P-C4' energy: -58.532 flat angles C4'-P-C4' energy: -63.247 flat angles P-C4'-P energy: -43.326 tors. eta vs tors. theta energy: -79.561 Dist. restrs. and SS energy: -144.000 (S_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: 284 Temperature: 0.950000 Total energy: -1045.334721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.334721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.134721 (E_RNA) where: Base-Base interactions energy: -592.018 where: short stacking energy: -260.494 Base-Backbone interact. energy: -0.326 local terms energy: -310.790091 where: bonds (distance) C4'-P energy: -56.611 bonds (distance) P-C4' energy: -54.988 flat angles C4'-P-C4' energy: -66.190 flat angles P-C4'-P energy: -44.164 tors. eta vs tors. theta energy: -88.838 Dist. restrs. and SS energy: -142.200 (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: 284 Temperature: 1.000000 Total energy: -999.859038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.859038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.659038 (E_RNA) where: Base-Base interactions energy: -573.714 where: short stacking energy: -261.423 Base-Backbone interact. energy: -0.721 local terms energy: -283.224027 where: bonds (distance) C4'-P energy: -52.917 bonds (distance) P-C4' energy: -56.939 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -43.203 tors. eta vs tors. theta energy: -77.895 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -976.249254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.249254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.849254 (E_RNA) where: Base-Base interactions energy: -552.224 where: short stacking energy: -242.093 Base-Backbone interact. energy: -1.235 local terms energy: -282.390805 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -60.319 flat angles C4'-P-C4' energy: -61.290 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -79.097 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -929.722552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.722552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.322552 (E_RNA) where: Base-Base interactions energy: -524.670 where: short stacking energy: -228.356 Base-Backbone interact. energy: -0.491 local terms energy: -264.161509 where: bonds (distance) C4'-P energy: -57.539 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -58.672 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -72.502 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -845.915434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.915434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.315434 (E_RNA) where: Base-Base interactions energy: -462.146 where: short stacking energy: -197.155 Base-Backbone interact. energy: 1.431 local terms energy: -246.600817 where: bonds (distance) C4'-P energy: -54.919 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -63.909 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -788.089094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.089094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.689094 (E_RNA) where: Base-Base interactions energy: -434.525 where: short stacking energy: -186.351 Base-Backbone interact. energy: 1.304 local terms energy: -214.467955 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -48.777 flat angles P-C4'-P energy: -40.224 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -769.783672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.783672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.583672 (E_RNA) where: Base-Base interactions energy: -417.440 where: short stacking energy: -180.900 Base-Backbone interact. energy: 2.552 local terms energy: -212.695882 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -52.380 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -771.486166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.486166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.686166 (E_RNA) where: Base-Base interactions energy: -412.682 where: short stacking energy: -177.985 Base-Backbone interact. energy: -1.411 local terms energy: -220.593430 where: bonds (distance) C4'-P energy: -52.936 bonds (distance) P-C4' energy: -60.521 flat angles C4'-P-C4' energy: -44.045 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -750.826453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.826453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.226453 (E_RNA) where: Base-Base interactions energy: -381.543 where: short stacking energy: -169.945 Base-Backbone interact. energy: -0.347 local terms energy: -230.335871 where: bonds (distance) C4'-P energy: -53.208 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -51.740 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1091.633405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.633405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.233405 (E_RNA) where: Base-Base interactions energy: -642.955 where: short stacking energy: -286.863 Base-Backbone interact. energy: -1.692 local terms energy: -306.586460 where: bonds (distance) C4'-P energy: -60.424 bonds (distance) P-C4' energy: -58.536 flat angles C4'-P-C4' energy: -57.650 flat angles P-C4'-P energy: -49.987 tors. eta vs tors. theta energy: -79.988 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1037.340033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.340033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.140033 (E_RNA) where: Base-Base interactions energy: -603.176 where: short stacking energy: -258.440 Base-Backbone interact. energy: -0.914 local terms energy: -291.049414 where: bonds (distance) C4'-P energy: -53.194 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -64.691 flat angles P-C4'-P energy: -42.393 tors. eta vs tors. theta energy: -85.106 Dist. restrs. and SS energy: -142.200 (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: 285 Temperature: 1.000000 Total energy: -993.949418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.949418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.749418 (E_RNA) where: Base-Base interactions energy: -567.537 where: short stacking energy: -263.265 Base-Backbone interact. energy: -0.763 local terms energy: -283.448764 where: bonds (distance) C4'-P energy: -56.122 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -60.701 flat angles P-C4'-P energy: -40.940 tors. eta vs tors. theta energy: -76.991 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -979.808049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.808049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.808049 (E_RNA) where: Base-Base interactions energy: -541.939 where: short stacking energy: -251.983 Base-Backbone interact. energy: -0.856 local terms energy: -293.012979 where: bonds (distance) C4'-P energy: -56.578 bonds (distance) P-C4' energy: -49.324 flat angles C4'-P-C4' energy: -60.988 flat angles P-C4'-P energy: -40.527 tors. eta vs tors. theta energy: -85.597 Dist. restrs. and SS energy: -144.000 (S_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: 285 Temperature: 1.100000 Total energy: -942.071647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.071647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.071647 (E_RNA) where: Base-Base interactions energy: -535.522 where: short stacking energy: -259.101 Base-Backbone interact. energy: -0.474 local terms energy: -262.075765 where: bonds (distance) C4'-P energy: -47.176 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -40.731 tors. eta vs tors. theta energy: -72.619 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -851.227123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.227123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.427123 (E_RNA) where: Base-Base interactions energy: -469.598 where: short stacking energy: -216.474 Base-Backbone interact. energy: -0.965 local terms energy: -243.863439 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -58.300 flat angles P-C4'-P energy: -42.939 tors. eta vs tors. theta energy: -58.554 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -806.849756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.849756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.649756 (E_RNA) where: Base-Base interactions energy: -420.814 where: short stacking energy: -186.831 Base-Backbone interact. energy: 0.329 local terms energy: -244.163963 where: bonds (distance) C4'-P energy: -52.955 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -66.787 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -796.127520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.127520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.927520 (E_RNA) where: Base-Base interactions energy: -422.229 where: short stacking energy: -177.113 Base-Backbone interact. energy: -1.472 local terms energy: -230.226229 where: bonds (distance) C4'-P energy: -56.177 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -53.205 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -43.061 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -783.304941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.304941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.304941 (E_RNA) where: Base-Base interactions energy: -415.452 where: short stacking energy: -181.651 Base-Backbone interact. energy: 0.536 local terms energy: -233.388962 where: bonds (distance) C4'-P energy: -49.293 bonds (distance) P-C4' energy: -49.704 flat angles C4'-P-C4' energy: -58.417 flat angles P-C4'-P energy: -38.158 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: -135.000 (S_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: 285 Temperature: 1.350000 Total energy: -753.623510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.623510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.823510 (E_RNA) where: Base-Base interactions energy: -403.589 where: short stacking energy: -177.033 Base-Backbone interact. energy: 0.320 local terms energy: -213.553842 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -47.820 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -54.714 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1086.239524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.239524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.039524 (E_RNA) where: Base-Base interactions energy: -641.404 where: short stacking energy: -286.335 Base-Backbone interact. energy: -0.637 local terms energy: -301.997975 where: bonds (distance) C4'-P energy: -50.882 bonds (distance) P-C4' energy: -64.382 flat angles C4'-P-C4' energy: -64.587 flat angles P-C4'-P energy: -44.393 tors. eta vs tors. theta energy: -77.755 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1035.314423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.314423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.314423 (E_RNA) where: Base-Base interactions energy: -583.304 where: short stacking energy: -265.966 Base-Backbone interact. energy: -1.197 local terms energy: -306.813499 where: bonds (distance) C4'-P energy: -59.773 bonds (distance) P-C4' energy: -64.849 flat angles C4'-P-C4' energy: -64.039 flat angles P-C4'-P energy: -42.959 tors. eta vs tors. theta energy: -75.193 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -979.647663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.647663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.447663 (E_RNA) where: Base-Base interactions energy: -564.692 where: short stacking energy: -247.397 Base-Backbone interact. energy: -0.637 local terms energy: -272.118492 where: bonds (distance) C4'-P energy: -57.374 bonds (distance) P-C4' energy: -50.084 flat angles C4'-P-C4' energy: -53.282 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -71.018 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -994.534848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.534848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.334848 (E_RNA) where: Base-Base interactions energy: -580.047 where: short stacking energy: -257.194 Base-Backbone interact. energy: -0.224 local terms energy: -272.063824 where: bonds (distance) C4'-P energy: -46.087 bonds (distance) P-C4' energy: -57.997 flat angles C4'-P-C4' energy: -59.117 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -75.085 Dist. restrs. and SS energy: -142.200 (S_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: 286 Temperature: 1.100000 Total energy: -949.941675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.941675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.141675 (E_RNA) where: Base-Base interactions energy: -565.825 where: short stacking energy: -222.873 Base-Backbone interact. energy: -0.328 local terms energy: -246.988294 where: bonds (distance) C4'-P energy: -55.619 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -49.509 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -56.373 Dist. restrs. and SS energy: -136.800 (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: 286 Temperature: 1.150000 Total energy: -872.700135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.700135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.500135 (E_RNA) where: Base-Base interactions energy: -496.485 where: short stacking energy: -215.347 Base-Backbone interact. energy: 0.321 local terms energy: -234.336187 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -52.944 flat angles C4'-P-C4' energy: -55.214 flat angles P-C4'-P energy: -37.781 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -839.839965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.839965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.839965 (E_RNA) where: Base-Base interactions energy: -452.168 where: short stacking energy: -194.362 Base-Backbone interact. energy: -1.297 local terms energy: -242.374766 where: bonds (distance) C4'-P energy: -50.266 bonds (distance) P-C4' energy: -53.899 flat angles C4'-P-C4' energy: -55.085 flat angles P-C4'-P energy: -39.999 tors. eta vs tors. theta energy: -43.125 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -814.447352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.447352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.447352 (E_RNA) where: Base-Base interactions energy: -449.028 where: short stacking energy: -187.583 Base-Backbone interact. energy: -0.779 local terms energy: -220.640074 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -50.360 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -52.768 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -782.702023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.702023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.702023 (E_RNA) where: Base-Base interactions energy: -421.796 where: short stacking energy: -173.337 Base-Backbone interact. energy: -0.328 local terms energy: -216.578390 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -55.069 flat angles C4'-P-C4' energy: -48.656 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -42.723 Dist. restrs. and SS energy: -144.000 (S_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: 286 Temperature: 1.350000 Total energy: -780.829263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.829263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.029263 (E_RNA) where: Base-Base interactions energy: -435.355 where: short stacking energy: -180.545 Base-Backbone interact. energy: -0.520 local terms energy: -208.154309 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -50.239 flat angles C4'-P-C4' energy: -44.147 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1080.086655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.086655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.886655 (E_RNA) where: Base-Base interactions energy: -642.904 where: short stacking energy: -275.334 Base-Backbone interact. energy: -1.372 local terms energy: -293.610429 where: bonds (distance) C4'-P energy: -53.500 bonds (distance) P-C4' energy: -59.594 flat angles C4'-P-C4' energy: -63.603 flat angles P-C4'-P energy: -40.365 tors. eta vs tors. theta energy: -76.548 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1036.603039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.603039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.603039 (E_RNA) where: Base-Base interactions energy: -582.714 where: short stacking energy: -257.919 Base-Backbone interact. energy: -0.383 local terms energy: -309.506588 where: bonds (distance) C4'-P energy: -54.748 bonds (distance) P-C4' energy: -54.415 flat angles C4'-P-C4' energy: -57.203 flat angles P-C4'-P energy: -52.533 tors. eta vs tors. theta energy: -90.608 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -1001.117948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.117948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.117948 (E_RNA) where: Base-Base interactions energy: -580.602 where: short stacking energy: -247.661 Base-Backbone interact. energy: -0.005 local terms energy: -276.510826 where: bonds (distance) C4'-P energy: -51.534 bonds (distance) P-C4' energy: -59.291 flat angles C4'-P-C4' energy: -56.618 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -73.331 Dist. restrs. and SS energy: -144.000 (S_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: 287 Temperature: 1.050000 Total energy: -988.983146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.983146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.983146 (E_RNA) where: Base-Base interactions energy: -571.983 where: short stacking energy: -262.968 Base-Backbone interact. energy: 1.446 local terms energy: -274.446859 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -57.085 flat angles P-C4'-P energy: -41.404 tors. eta vs tors. theta energy: -81.792 Dist. restrs. and SS energy: -144.000 (S_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: 287 Temperature: 1.100000 Total energy: -946.905138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.905138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.305138 (E_RNA) where: Base-Base interactions energy: -539.006 where: short stacking energy: -238.428 Base-Backbone interact. energy: -2.008 local terms energy: -267.291238 where: bonds (distance) C4'-P energy: -51.548 bonds (distance) P-C4' energy: -56.296 flat angles C4'-P-C4' energy: -58.695 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -67.951 Dist. restrs. and SS energy: -138.600 (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: 287 Temperature: 1.150000 Total energy: -906.787484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.787484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.587484 (E_RNA) where: Base-Base interactions energy: -505.829 where: short stacking energy: -217.131 Base-Backbone interact. energy: -0.747 local terms energy: -258.011753 where: bonds (distance) C4'-P energy: -48.440 bonds (distance) P-C4' energy: -56.194 flat angles C4'-P-C4' energy: -60.762 flat angles P-C4'-P energy: -39.566 tors. eta vs tors. theta energy: -53.049 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -838.256089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.256089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.856089 (E_RNA) where: Base-Base interactions energy: -456.144 where: short stacking energy: -183.474 Base-Backbone interact. energy: 1.529 local terms energy: -243.241352 where: bonds (distance) C4'-P energy: -56.581 bonds (distance) P-C4' energy: -52.553 flat angles C4'-P-C4' energy: -52.652 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -792.324363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.324363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.524363 (E_RNA) where: Base-Base interactions energy: -416.392 where: short stacking energy: -172.503 Base-Backbone interact. energy: -1.707 local terms energy: -237.425936 where: bonds (distance) C4'-P energy: -49.332 bonds (distance) P-C4' energy: -47.018 flat angles C4'-P-C4' energy: -65.682 flat angles P-C4'-P energy: -42.011 tors. eta vs tors. theta energy: -33.383 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -789.434320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.434320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.234320 (E_RNA) where: Base-Base interactions energy: -416.814 where: short stacking energy: -176.461 Base-Backbone interact. energy: 1.933 local terms energy: -232.352539 where: bonds (distance) C4'-P energy: -52.801 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -53.344 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -781.375240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.375240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.775240 (E_RNA) where: Base-Base interactions energy: -409.239 where: short stacking energy: -178.116 Base-Backbone interact. energy: 0.441 local terms energy: -233.977586 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -50.256 flat angles C4'-P-C4' energy: -61.244 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -53.434 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1068.141712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.141712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.141712 (E_RNA) where: Base-Base interactions energy: -631.069 where: short stacking energy: -265.551 Base-Backbone interact. energy: -0.837 local terms energy: -292.235253 where: bonds (distance) C4'-P energy: -64.540 bonds (distance) P-C4' energy: -58.520 flat angles C4'-P-C4' energy: -53.890 flat angles P-C4'-P energy: -38.637 tors. eta vs tors. theta energy: -76.649 Dist. restrs. and SS energy: -144.000 (S_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: 288 Temperature: 0.950000 Total energy: -1048.684476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.684476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.684476 (E_RNA) where: Base-Base interactions energy: -597.411 where: short stacking energy: -276.200 Base-Backbone interact. energy: -0.565 local terms energy: -306.708341 where: bonds (distance) C4'-P energy: -60.891 bonds (distance) P-C4' energy: -55.694 flat angles C4'-P-C4' energy: -65.424 flat angles P-C4'-P energy: -44.140 tors. eta vs tors. theta energy: -80.559 Dist. restrs. and SS energy: -144.000 (S_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: 288 Temperature: 1.000000 Total energy: -1005.496862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.496862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.296862 (E_RNA) where: Base-Base interactions energy: -574.596 where: short stacking energy: -267.417 Base-Backbone interact. energy: -0.171 local terms energy: -288.530133 where: bonds (distance) C4'-P energy: -55.961 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -67.864 flat angles P-C4'-P energy: -40.661 tors. eta vs tors. theta energy: -81.483 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -969.685869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.685869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.685869 (E_RNA) where: Base-Base interactions energy: -561.145 where: short stacking energy: -252.508 Base-Backbone interact. energy: -0.972 local terms energy: -263.568925 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -57.980 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -70.347 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -921.453031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.453031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.453031 (E_RNA) where: Base-Base interactions energy: -520.508 where: short stacking energy: -232.054 Base-Backbone interact. energy: -2.464 local terms energy: -254.480761 where: bonds (distance) C4'-P energy: -56.327 bonds (distance) P-C4' energy: -50.920 flat angles C4'-P-C4' energy: -61.721 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -896.876058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.876058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.476058 (E_RNA) where: Base-Base interactions energy: -509.296 where: short stacking energy: -210.679 Base-Backbone interact. energy: 0.053 local terms energy: -247.233253 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -56.088 flat angles P-C4'-P energy: -39.778 tors. eta vs tors. theta energy: -58.257 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -838.708175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.708175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.508175 (E_RNA) where: Base-Base interactions energy: -472.535 where: short stacking energy: -212.894 Base-Backbone interact. energy: -0.962 local terms energy: -223.011755 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -58.926 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -775.395639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.395639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.595639 (E_RNA) where: Base-Base interactions energy: -420.351 where: short stacking energy: -190.832 Base-Backbone interact. energy: 0.243 local terms energy: -218.487437 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -63.734 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -33.649 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -805.285252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.285252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.485252 (E_RNA) where: Base-Base interactions energy: -435.142 where: short stacking energy: -196.114 Base-Backbone interact. energy: -2.289 local terms energy: -231.055067 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -52.864 flat angles C4'-P-C4' energy: -50.625 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -757.249081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.249081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.649081 (E_RNA) where: Base-Base interactions energy: -406.259 where: short stacking energy: -180.548 Base-Backbone interact. energy: 0.108 local terms energy: -221.498264 where: bonds (distance) C4'-P energy: -46.841 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1083.472448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.472448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.472448 (E_RNA) where: Base-Base interactions energy: -646.396 where: short stacking energy: -285.445 Base-Backbone interact. energy: 0.092 local terms energy: -293.168100 where: bonds (distance) C4'-P energy: -49.878 bonds (distance) P-C4' energy: -60.160 flat angles C4'-P-C4' energy: -59.368 flat angles P-C4'-P energy: -43.841 tors. eta vs tors. theta energy: -79.920 Dist. restrs. and SS energy: -144.000 (S_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: 289 Temperature: 0.950000 Total energy: -1026.763496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.763496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.763496 (E_RNA) where: Base-Base interactions energy: -597.283 where: short stacking energy: -258.817 Base-Backbone interact. energy: -1.168 local terms energy: -284.312779 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -56.986 flat angles C4'-P-C4' energy: -68.310 flat angles P-C4'-P energy: -47.461 tors. eta vs tors. theta energy: -71.553 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1024.293113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.293113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.093113 (E_RNA) where: Base-Base interactions energy: -578.320 where: short stacking energy: -284.011 Base-Backbone interact. energy: -0.314 local terms energy: -303.458959 where: bonds (distance) C4'-P energy: -52.485 bonds (distance) P-C4' energy: -60.483 flat angles C4'-P-C4' energy: -63.103 flat angles P-C4'-P energy: -39.445 tors. eta vs tors. theta energy: -87.943 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -962.587901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.587901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.387901 (E_RNA) where: Base-Base interactions energy: -562.680 where: short stacking energy: -270.799 Base-Backbone interact. energy: 0.162 local terms energy: -257.870297 where: bonds (distance) C4'-P energy: -52.835 bonds (distance) P-C4' energy: -35.680 flat angles C4'-P-C4' energy: -58.203 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -72.789 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -891.936015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.936015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.536015 (E_RNA) where: Base-Base interactions energy: -495.034 where: short stacking energy: -210.771 Base-Backbone interact. energy: -0.551 local terms energy: -255.951057 where: bonds (distance) C4'-P energy: -49.982 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -57.628 flat angles P-C4'-P energy: -43.847 tors. eta vs tors. theta energy: -54.163 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -901.628809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.628809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.828809 (E_RNA) where: Base-Base interactions energy: -501.640 where: short stacking energy: -217.530 Base-Backbone interact. energy: -0.496 local terms energy: -262.692865 where: bonds (distance) C4'-P energy: -53.815 bonds (distance) P-C4' energy: -56.144 flat angles C4'-P-C4' energy: -51.200 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -66.189 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -808.178989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.178989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.578989 (E_RNA) where: Base-Base interactions energy: -438.645 where: short stacking energy: -205.205 Base-Backbone interact. energy: -0.248 local terms energy: -230.685841 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -51.719 flat angles C4'-P-C4' energy: -49.566 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: -138.600 (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: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -795.590808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.590808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.190808 (E_RNA) where: Base-Base interactions energy: -438.901 where: short stacking energy: -174.415 Base-Backbone interact. energy: 1.129 local terms energy: -217.418342 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -39.811 tors. eta vs tors. theta energy: -54.960 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -777.575467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.575467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.575467 (E_RNA) where: Base-Base interactions energy: -423.519 where: short stacking energy: -188.698 Base-Backbone interact. energy: 0.137 local terms energy: -210.193815 where: bonds (distance) C4'-P energy: -45.670 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -37.412 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: -144.000 (S_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: 289 Temperature: 1.350000 Total energy: -756.604341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.604341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.804341 (E_RNA) where: Base-Base interactions energy: -409.398 where: short stacking energy: -172.755 Base-Backbone interact. energy: -0.488 local terms energy: -209.918151 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -50.144 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -39.207 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1057.785041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.785041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.585041 (E_RNA) where: Base-Base interactions energy: -597.562 where: short stacking energy: -274.090 Base-Backbone interact. energy: -1.436 local terms energy: -316.587294 where: bonds (distance) C4'-P energy: -58.410 bonds (distance) P-C4' energy: -60.360 flat angles C4'-P-C4' energy: -63.859 flat angles P-C4'-P energy: -46.952 tors. eta vs tors. theta energy: -87.007 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1047.105658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.105658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.905658 (E_RNA) where: Base-Base interactions energy: -623.155 where: short stacking energy: -266.998 Base-Backbone interact. energy: 2.609 local terms energy: -284.360066 where: bonds (distance) C4'-P energy: -52.730 bonds (distance) P-C4' energy: -59.151 flat angles C4'-P-C4' energy: -63.734 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -75.046 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1009.313417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.313417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.913417 (E_RNA) where: Base-Base interactions energy: -574.682 where: short stacking energy: -258.962 Base-Backbone interact. energy: -0.424 local terms energy: -293.806736 where: bonds (distance) C4'-P energy: -53.229 bonds (distance) P-C4' energy: -59.769 flat angles C4'-P-C4' energy: -62.376 flat angles P-C4'-P energy: -38.762 tors. eta vs tors. theta energy: -79.671 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -955.913243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.913243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.713243 (E_RNA) where: Base-Base interactions energy: -543.077 where: short stacking energy: -237.059 Base-Backbone interact. energy: -0.113 local terms energy: -270.522991 where: bonds (distance) C4'-P energy: -53.021 bonds (distance) P-C4' energy: -56.386 flat angles C4'-P-C4' energy: -53.478 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -71.569 Dist. restrs. and SS energy: -142.200 (S_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: 290 Temperature: 1.100000 Total energy: -917.471530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.471530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.471530 (E_RNA) where: Base-Base interactions energy: -511.252 where: short stacking energy: -228.486 Base-Backbone interact. energy: -0.696 local terms energy: -261.523487 where: bonds (distance) C4'-P energy: -53.234 bonds (distance) P-C4' energy: -55.329 flat angles C4'-P-C4' energy: -47.700 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -69.277 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -873.451961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.451961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.251961 (E_RNA) where: Base-Base interactions energy: -470.128 where: short stacking energy: -183.282 Base-Backbone interact. energy: 0.574 local terms energy: -261.698453 where: bonds (distance) C4'-P energy: -53.157 bonds (distance) P-C4' energy: -59.333 flat angles C4'-P-C4' energy: -62.628 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -825.917614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.917614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.517614 (E_RNA) where: Base-Base interactions energy: -452.113 where: short stacking energy: -192.514 Base-Backbone interact. energy: -0.300 local terms energy: -233.104000 where: bonds (distance) C4'-P energy: -60.082 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -59.978 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: -140.400 (S_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: 290 Temperature: 1.250000 Total energy: -806.517014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.517014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.117014 (E_RNA) where: Base-Base interactions energy: -443.884 where: short stacking energy: -191.635 Base-Backbone interact. energy: 0.068 local terms energy: -222.301363 where: bonds (distance) C4'-P energy: -50.268 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -55.832 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -53.603 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -798.626828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.626828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.026828 (E_RNA) where: Base-Base interactions energy: -436.053 where: short stacking energy: -187.756 Base-Backbone interact. energy: 3.935 local terms energy: -227.908703 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -46.596 flat angles C4'-P-C4' energy: -49.951 flat angles P-C4'-P energy: -38.206 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -763.505411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.505411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.105411 (E_RNA) where: Base-Base interactions energy: -407.465 where: short stacking energy: -185.516 Base-Backbone interact. energy: 0.898 local terms energy: -216.539172 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -58.044 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1042.837762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.837762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.837762 (E_RNA) where: Base-Base interactions energy: -598.057 where: short stacking energy: -266.018 Base-Backbone interact. energy: -0.380 local terms energy: -300.401440 where: bonds (distance) C4'-P energy: -59.372 bonds (distance) P-C4' energy: -56.270 flat angles C4'-P-C4' energy: -62.489 flat angles P-C4'-P energy: -40.989 tors. eta vs tors. theta energy: -81.281 Dist. restrs. and SS energy: -144.000 (S_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: 291 Temperature: 0.950000 Total energy: -1041.085926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.085926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.885926 (E_RNA) where: Base-Base interactions energy: -617.466 where: short stacking energy: -258.361 Base-Backbone interact. energy: -2.145 local terms energy: -279.274960 where: bonds (distance) C4'-P energy: -50.490 bonds (distance) P-C4' energy: -60.293 flat angles C4'-P-C4' energy: -60.261 flat angles P-C4'-P energy: -40.766 tors. eta vs tors. theta energy: -67.465 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1009.581774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.581774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.381774 (E_RNA) where: Base-Base interactions energy: -574.390 where: short stacking energy: -258.471 Base-Backbone interact. energy: -0.136 local terms energy: -292.856445 where: bonds (distance) C4'-P energy: -58.361 bonds (distance) P-C4' energy: -57.246 flat angles C4'-P-C4' energy: -62.923 flat angles P-C4'-P energy: -37.892 tors. eta vs tors. theta energy: -76.435 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -955.676044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.676044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.276044 (E_RNA) where: Base-Base interactions energy: -560.677 where: short stacking energy: -238.632 Base-Backbone interact. energy: -0.908 local terms energy: -253.691231 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -55.280 flat angles P-C4'-P energy: -39.028 tors. eta vs tors. theta energy: -66.583 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -935.587993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.587993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.387993 (E_RNA) where: Base-Base interactions energy: -531.698 where: short stacking energy: -240.913 Base-Backbone interact. energy: -0.368 local terms energy: -261.321926 where: bonds (distance) C4'-P energy: -51.687 bonds (distance) P-C4' energy: -59.583 flat angles C4'-P-C4' energy: -54.004 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -61.543 Dist. restrs. and SS energy: -142.200 (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: 291 Temperature: 1.150000 Total energy: -848.834805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.834805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.834805 (E_RNA) where: Base-Base interactions energy: -455.959 where: short stacking energy: -208.542 Base-Backbone interact. energy: -1.070 local terms energy: -247.806277 where: bonds (distance) C4'-P energy: -48.930 bonds (distance) P-C4' energy: -55.689 flat angles C4'-P-C4' energy: -55.152 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -56.458 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -814.474695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.474695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.874695 (E_RNA) where: Base-Base interactions energy: -449.020 where: short stacking energy: -200.979 Base-Backbone interact. energy: -0.632 local terms energy: -226.223238 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -46.490 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -793.577551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.577551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.377551 (E_RNA) where: Base-Base interactions energy: -410.776 where: short stacking energy: -174.285 Base-Backbone interact. energy: -0.465 local terms energy: -240.136658 where: bonds (distance) C4'-P energy: -55.173 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -55.168 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -772.962431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.962431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.962431 (E_RNA) where: Base-Base interactions energy: -410.396 where: short stacking energy: -166.914 Base-Backbone interact. energy: 0.635 local terms energy: -228.202210 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -54.074 flat angles C4'-P-C4' energy: -57.484 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -764.272501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.272501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.072501 (E_RNA) where: Base-Base interactions energy: -404.493 where: short stacking energy: -175.449 Base-Backbone interact. energy: 0.378 local terms energy: -217.958231 where: bonds (distance) C4'-P energy: -52.248 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -50.168 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1072.213097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.213097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.213097 (E_RNA) where: Base-Base interactions energy: -636.180 where: short stacking energy: -266.557 Base-Backbone interact. energy: -1.670 local terms energy: -290.362850 where: bonds (distance) C4'-P energy: -57.367 bonds (distance) P-C4' energy: -59.904 flat angles C4'-P-C4' energy: -59.178 flat angles P-C4'-P energy: -40.057 tors. eta vs tors. theta energy: -73.858 Dist. restrs. and SS energy: -144.000 (S_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: 292 Temperature: 0.950000 Total energy: -1029.716264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.716264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.716264 (E_RNA) where: Base-Base interactions energy: -579.813 where: short stacking energy: -266.818 Base-Backbone interact. energy: -0.514 local terms energy: -305.388676 where: bonds (distance) C4'-P energy: -56.900 bonds (distance) P-C4' energy: -56.021 flat angles C4'-P-C4' energy: -62.007 flat angles P-C4'-P energy: -46.860 tors. eta vs tors. theta energy: -83.600 Dist. restrs. and SS energy: -144.000 (S_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: 292 Temperature: 1.000000 Total energy: -1001.238961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.238961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.038961 (E_RNA) where: Base-Base interactions energy: -567.919 where: short stacking energy: -248.021 Base-Backbone interact. energy: -0.702 local terms energy: -290.417862 where: bonds (distance) C4'-P energy: -51.316 bonds (distance) P-C4' energy: -56.284 flat angles C4'-P-C4' energy: -63.834 flat angles P-C4'-P energy: -44.227 tors. eta vs tors. theta energy: -74.757 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -976.207187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.207187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.807187 (E_RNA) where: Base-Base interactions energy: -551.013 where: short stacking energy: -255.080 Base-Backbone interact. energy: 1.026 local terms energy: -285.820144 where: bonds (distance) C4'-P energy: -49.913 bonds (distance) P-C4' energy: -55.104 flat angles C4'-P-C4' energy: -62.787 flat angles P-C4'-P energy: -44.132 tors. eta vs tors. theta energy: -73.884 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -931.856716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.856716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.656716 (E_RNA) where: Base-Base interactions energy: -525.488 where: short stacking energy: -231.968 Base-Backbone interact. energy: -0.940 local terms energy: -263.228920 where: bonds (distance) C4'-P energy: -51.294 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -59.111 flat angles P-C4'-P energy: -39.736 tors. eta vs tors. theta energy: -66.378 Dist. restrs. and SS energy: -142.200 (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: 292 Temperature: 1.150000 Total energy: -868.926940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.926940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.526940 (E_RNA) where: Base-Base interactions energy: -485.327 where: short stacking energy: -209.918 Base-Backbone interact. energy: 0.647 local terms energy: -243.847256 where: bonds (distance) C4'-P energy: -55.748 bonds (distance) P-C4' energy: -56.324 flat angles C4'-P-C4' energy: -53.059 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -52.983 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -811.756009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.756009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.556009 (E_RNA) where: Base-Base interactions energy: -441.316 where: short stacking energy: -194.364 Base-Backbone interact. energy: 2.923 local terms energy: -231.163321 where: bonds (distance) C4'-P energy: -54.793 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -45.889 flat angles P-C4'-P energy: -37.869 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -797.122860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.122860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.722860 (E_RNA) where: Base-Base interactions energy: -419.056 where: short stacking energy: -178.381 Base-Backbone interact. energy: 1.390 local terms energy: -239.057426 where: bonds (distance) C4'-P energy: -54.690 bonds (distance) P-C4' energy: -59.549 flat angles C4'-P-C4' energy: -55.501 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -45.186 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -782.150077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.150077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.150077 (E_RNA) where: Base-Base interactions energy: -416.344 where: short stacking energy: -164.552 Base-Backbone interact. energy: -1.403 local terms energy: -220.403223 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -54.514 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -44.234 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -791.032867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.032867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.632867 (E_RNA) where: Base-Base interactions energy: -427.225 where: short stacking energy: -186.054 Base-Backbone interact. energy: 0.133 local terms energy: -223.541039 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -54.775 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -52.644 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1066.413782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.413782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.413782 (E_RNA) where: Base-Base interactions energy: -645.893 where: short stacking energy: -276.334 Base-Backbone interact. energy: -0.948 local terms energy: -275.573167 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -62.247 flat angles P-C4'-P energy: -41.393 tors. eta vs tors. theta energy: -74.188 Dist. restrs. and SS energy: -144.000 (S_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: 293 Temperature: 0.950000 Total energy: -1013.655577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.655577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.855577 (E_RNA) where: Base-Base interactions energy: -578.896 where: short stacking energy: -259.329 Base-Backbone interact. energy: -0.352 local terms energy: -297.607706 where: bonds (distance) C4'-P energy: -49.808 bonds (distance) P-C4' energy: -54.854 flat angles C4'-P-C4' energy: -59.854 flat angles P-C4'-P energy: -51.635 tors. eta vs tors. theta energy: -81.456 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1012.540317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.540317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.140317 (E_RNA) where: Base-Base interactions energy: -573.263 where: short stacking energy: -254.866 Base-Backbone interact. energy: 0.393 local terms energy: -299.270841 where: bonds (distance) C4'-P energy: -59.733 bonds (distance) P-C4' energy: -54.595 flat angles C4'-P-C4' energy: -68.974 flat angles P-C4'-P energy: -41.985 tors. eta vs tors. theta energy: -73.984 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -965.328420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.328420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.128420 (E_RNA) where: Base-Base interactions energy: -559.288 where: short stacking energy: -231.769 Base-Backbone interact. energy: -0.196 local terms energy: -263.644833 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -53.074 flat angles C4'-P-C4' energy: -53.851 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -71.955 Dist. restrs. and SS energy: -142.200 (S_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: 293 Temperature: 1.100000 Total energy: -960.144757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.144757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.144757 (E_RNA) where: Base-Base interactions energy: -544.506 where: short stacking energy: -245.691 Base-Backbone interact. energy: -0.621 local terms energy: -271.017772 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -52.440 flat angles C4'-P-C4' energy: -58.302 flat angles P-C4'-P energy: -44.491 tors. eta vs tors. theta energy: -70.888 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -874.822814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.822814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.822814 (E_RNA) where: Base-Base interactions energy: -497.211 where: short stacking energy: -209.077 Base-Backbone interact. energy: -2.258 local terms energy: -231.353556 where: bonds (distance) C4'-P energy: -55.328 bonds (distance) P-C4' energy: -52.069 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -809.984109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.984109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.784109 (E_RNA) where: Base-Base interactions energy: -449.685 where: short stacking energy: -172.759 Base-Backbone interact. energy: -1.236 local terms energy: -216.862920 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -55.993 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -46.098 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -810.509041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.509041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.909041 (E_RNA) where: Base-Base interactions energy: -472.563 where: short stacking energy: -195.738 Base-Backbone interact. energy: 0.403 local terms energy: -199.748786 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -37.156 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -53.244 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -781.138160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.138160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.538160 (E_RNA) where: Base-Base interactions energy: -428.360 where: short stacking energy: -188.528 Base-Backbone interact. energy: -0.565 local terms energy: -213.613193 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -51.798 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -744.326443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.326443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.126443 (E_RNA) where: Base-Base interactions energy: -405.456 where: short stacking energy: -161.687 Base-Backbone interact. energy: 1.456 local terms energy: -198.127027 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1072.608290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.608290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.608290 (E_RNA) where: Base-Base interactions energy: -645.602 where: short stacking energy: -269.287 Base-Backbone interact. energy: -0.468 local terms energy: -282.538612 where: bonds (distance) C4'-P energy: -52.179 bonds (distance) P-C4' energy: -56.790 flat angles C4'-P-C4' energy: -58.309 flat angles P-C4'-P energy: -36.888 tors. eta vs tors. theta energy: -78.372 Dist. restrs. and SS energy: -144.000 (S_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: 294 Temperature: 0.950000 Total energy: -1050.590962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.590962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.590962 (E_RNA) where: Base-Base interactions energy: -610.460 where: short stacking energy: -276.469 Base-Backbone interact. energy: -0.848 local terms energy: -295.283073 where: bonds (distance) C4'-P energy: -49.625 bonds (distance) P-C4' energy: -50.462 flat angles C4'-P-C4' energy: -64.806 flat angles P-C4'-P energy: -46.066 tors. eta vs tors. theta energy: -84.324 Dist. restrs. and SS energy: -144.000 (S_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: 294 Temperature: 1.000000 Total energy: -1014.623013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.623013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.623013 (E_RNA) where: Base-Base interactions energy: -584.644 where: short stacking energy: -252.326 Base-Backbone interact. energy: -0.316 local terms energy: -285.662540 where: bonds (distance) C4'-P energy: -51.708 bonds (distance) P-C4' energy: -56.358 flat angles C4'-P-C4' energy: -59.224 flat angles P-C4'-P energy: -38.710 tors. eta vs tors. theta energy: -79.662 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -965.950440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.950440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.550440 (E_RNA) where: Base-Base interactions energy: -559.012 where: short stacking energy: -237.116 Base-Backbone interact. energy: 0.284 local terms energy: -266.822397 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -57.948 flat angles C4'-P-C4' energy: -59.850 flat angles P-C4'-P energy: -35.399 tors. eta vs tors. theta energy: -72.673 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -938.798308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.798308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.798308 (E_RNA) where: Base-Base interactions energy: -520.883 where: short stacking energy: -231.666 Base-Backbone interact. energy: -0.620 local terms energy: -273.295602 where: bonds (distance) C4'-P energy: -49.636 bonds (distance) P-C4' energy: -54.183 flat angles C4'-P-C4' energy: -61.842 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -74.928 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -885.527932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.527932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.327932 (E_RNA) where: Base-Base interactions energy: -501.881 where: short stacking energy: -214.203 Base-Backbone interact. energy: 2.413 local terms energy: -243.860353 where: bonds (distance) C4'-P energy: -59.524 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -51.658 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -56.592 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -838.006650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.006650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.806650 (E_RNA) where: Base-Base interactions energy: -462.746 where: short stacking energy: -188.865 Base-Backbone interact. energy: 1.509 local terms energy: -234.570181 where: bonds (distance) C4'-P energy: -51.328 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -54.409 flat angles P-C4'-P energy: -38.247 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -805.023979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.023979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.823979 (E_RNA) where: Base-Base interactions energy: -440.713 where: short stacking energy: -190.432 Base-Backbone interact. energy: -2.036 local terms energy: -220.074322 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -56.179 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -55.390 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -723.299697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.299697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.899697 (E_RNA) where: Base-Base interactions energy: -387.757 where: short stacking energy: -158.124 Base-Backbone interact. energy: -2.367 local terms energy: -192.775789 where: bonds (distance) C4'-P energy: -49.461 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -24.212 Dist. restrs. and SS energy: -140.400 (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: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -765.295352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.295352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.095352 (E_RNA) where: Base-Base interactions energy: -414.573 where: short stacking energy: -172.554 Base-Backbone interact. energy: 0.373 local terms energy: -208.895496 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1065.066682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.066682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.066682 (E_RNA) where: Base-Base interactions energy: -620.002 where: short stacking energy: -269.670 Base-Backbone interact. energy: 0.100 local terms energy: -301.164963 where: bonds (distance) C4'-P energy: -57.303 bonds (distance) P-C4' energy: -59.557 flat angles C4'-P-C4' energy: -60.413 flat angles P-C4'-P energy: -44.718 tors. eta vs tors. theta energy: -79.173 Dist. restrs. and SS energy: -144.000 (S_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: 295 Temperature: 0.950000 Total energy: -1029.656315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.656315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.456315 (E_RNA) where: Base-Base interactions energy: -578.483 where: short stacking energy: -255.068 Base-Backbone interact. energy: -0.071 local terms energy: -308.902070 where: bonds (distance) C4'-P energy: -56.583 bonds (distance) P-C4' energy: -58.131 flat angles C4'-P-C4' energy: -65.731 flat angles P-C4'-P energy: -42.232 tors. eta vs tors. theta energy: -86.225 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -990.435124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.435124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.235124 (E_RNA) where: Base-Base interactions energy: -567.717 where: short stacking energy: -253.770 Base-Backbone interact. energy: -0.460 local terms energy: -280.057919 where: bonds (distance) C4'-P energy: -47.783 bonds (distance) P-C4' energy: -59.635 flat angles C4'-P-C4' energy: -57.962 flat angles P-C4'-P energy: -39.952 tors. eta vs tors. theta energy: -74.726 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -979.151537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.151537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.751537 (E_RNA) where: Base-Base interactions energy: -563.438 where: short stacking energy: -244.716 Base-Backbone interact. energy: -0.293 local terms energy: -275.020043 where: bonds (distance) C4'-P energy: -55.282 bonds (distance) P-C4' energy: -55.715 flat angles C4'-P-C4' energy: -62.022 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -69.623 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -947.662078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.662078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.862078 (E_RNA) where: Base-Base interactions energy: -529.211 where: short stacking energy: -228.703 Base-Backbone interact. energy: -0.252 local terms energy: -281.399934 where: bonds (distance) C4'-P energy: -51.124 bonds (distance) P-C4' energy: -51.261 flat angles C4'-P-C4' energy: -55.191 flat angles P-C4'-P energy: -42.814 tors. eta vs tors. theta energy: -81.011 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -833.226698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.226698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.026698 (E_RNA) where: Base-Base interactions energy: -437.983 where: short stacking energy: -200.115 Base-Backbone interact. energy: -0.697 local terms energy: -252.346681 where: bonds (distance) C4'-P energy: -53.610 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -61.525 flat angles P-C4'-P energy: -41.237 tors. eta vs tors. theta energy: -53.419 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -820.264969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.264969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.264969 (E_RNA) where: Base-Base interactions energy: -453.637 where: short stacking energy: -193.287 Base-Backbone interact. energy: -0.225 local terms energy: -222.402653 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -45.294 flat angles C4'-P-C4' energy: -48.229 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -798.237116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.237116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.437116 (E_RNA) where: Base-Base interactions energy: -425.634 where: short stacking energy: -180.001 Base-Backbone interact. energy: 0.688 local terms energy: -236.491640 where: bonds (distance) C4'-P energy: -50.003 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -53.696 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -764.976200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.976200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.176200 (E_RNA) where: Base-Base interactions energy: -418.442 where: short stacking energy: -164.238 Base-Backbone interact. energy: -0.650 local terms energy: -209.083784 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -32.658 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -734.838910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.838910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.238910 (E_RNA) where: Base-Base interactions energy: -407.877 where: short stacking energy: -165.267 Base-Backbone interact. energy: 2.195 local terms energy: -190.556460 where: bonds (distance) C4'-P energy: -53.040 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -49.875 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1061.901100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.901100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.701100 (E_RNA) where: Base-Base interactions energy: -624.188 where: short stacking energy: -269.773 Base-Backbone interact. energy: -0.303 local terms energy: -295.209399 where: bonds (distance) C4'-P energy: -57.357 bonds (distance) P-C4' energy: -53.511 flat angles C4'-P-C4' energy: -63.812 flat angles P-C4'-P energy: -44.916 tors. eta vs tors. theta energy: -75.612 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1037.115859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.115859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.115859 (E_RNA) where: Base-Base interactions energy: -592.575 where: short stacking energy: -268.615 Base-Backbone interact. energy: -0.443 local terms energy: -300.098243 where: bonds (distance) C4'-P energy: -55.038 bonds (distance) P-C4' energy: -54.168 flat angles C4'-P-C4' energy: -64.547 flat angles P-C4'-P energy: -49.301 tors. eta vs tors. theta energy: -77.045 Dist. restrs. and SS energy: -144.000 (S_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: 296 Temperature: 1.000000 Total energy: -998.676464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.676464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.676464 (E_RNA) where: Base-Base interactions energy: -574.181 where: short stacking energy: -262.826 Base-Backbone interact. energy: -0.612 local terms energy: -279.883387 where: bonds (distance) C4'-P energy: -53.509 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -60.668 flat angles P-C4'-P energy: -41.046 tors. eta vs tors. theta energy: -77.218 Dist. restrs. and SS energy: -144.000 (S_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: 296 Temperature: 1.050000 Total energy: -984.528644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.528644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.528644 (E_RNA) where: Base-Base interactions energy: -563.749 where: short stacking energy: -245.153 Base-Backbone interact. energy: -0.429 local terms energy: -276.350386 where: bonds (distance) C4'-P energy: -56.579 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -64.291 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -79.001 Dist. restrs. and SS energy: -144.000 (S_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: 296 Temperature: 1.100000 Total energy: -946.029419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.029419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.829419 (E_RNA) where: Base-Base interactions energy: -535.543 where: short stacking energy: -235.476 Base-Backbone interact. energy: -1.130 local terms energy: -267.156323 where: bonds (distance) C4'-P energy: -60.139 bonds (distance) P-C4' energy: -55.619 flat angles C4'-P-C4' energy: -48.651 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -65.609 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -854.189961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.189961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.789961 (E_RNA) where: Base-Base interactions energy: -470.343 where: short stacking energy: -197.766 Base-Backbone interact. energy: 1.056 local terms energy: -244.502395 where: bonds (distance) C4'-P energy: -58.481 bonds (distance) P-C4' energy: -52.955 flat angles C4'-P-C4' energy: -51.924 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -839.048761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.048761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.448761 (E_RNA) where: Base-Base interactions energy: -470.731 where: short stacking energy: -191.411 Base-Backbone interact. energy: 1.066 local terms energy: -230.783995 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: -138.600 (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: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -835.778190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.778190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.778190 (E_RNA) where: Base-Base interactions energy: -453.342 where: short stacking energy: -205.315 Base-Backbone interact. energy: -0.496 local terms energy: -237.940778 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -49.580 flat angles C4'-P-C4' energy: -55.109 flat angles P-C4'-P energy: -38.143 tors. eta vs tors. theta energy: -54.022 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -752.119839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.119839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.119839 (E_RNA) where: Base-Base interactions energy: -407.780 where: short stacking energy: -177.245 Base-Backbone interact. energy: -0.557 local terms energy: -199.782777 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -43.320 Dist. restrs. and SS energy: -144.000 (S_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: 296 Temperature: 1.350000 Total energy: -740.760985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.760985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.360985 (E_RNA) where: Base-Base interactions energy: -371.966 where: short stacking energy: -145.589 Base-Backbone interact. energy: -1.256 local terms energy: -227.138668 where: bonds (distance) C4'-P energy: -50.381 bonds (distance) P-C4' energy: -54.732 flat angles C4'-P-C4' energy: -58.925 flat angles P-C4'-P energy: -38.267 tors. eta vs tors. theta energy: -24.834 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1052.518927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.518927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.518927 (E_RNA) where: Base-Base interactions energy: -616.643 where: short stacking energy: -258.025 Base-Backbone interact. energy: -1.536 local terms energy: -290.340033 where: bonds (distance) C4'-P energy: -61.250 bonds (distance) P-C4' energy: -56.348 flat angles C4'-P-C4' energy: -62.007 flat angles P-C4'-P energy: -40.894 tors. eta vs tors. theta energy: -69.840 Dist. restrs. and SS energy: -144.000 (S_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: 297 Temperature: 0.950000 Total energy: -1023.181291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.181291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.181291 (E_RNA) where: Base-Base interactions energy: -596.965 where: short stacking energy: -264.517 Base-Backbone interact. energy: -0.456 local terms energy: -281.760467 where: bonds (distance) C4'-P energy: -48.502 bonds (distance) P-C4' energy: -53.962 flat angles C4'-P-C4' energy: -59.689 flat angles P-C4'-P energy: -39.628 tors. eta vs tors. theta energy: -79.979 Dist. restrs. and SS energy: -144.000 (S_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: 297 Temperature: 1.000000 Total energy: -990.330188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.330188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.530188 (E_RNA) where: Base-Base interactions energy: -554.579 where: short stacking energy: -246.778 Base-Backbone interact. energy: -0.574 local terms energy: -298.377921 where: bonds (distance) C4'-P energy: -62.659 bonds (distance) P-C4' energy: -63.808 flat angles C4'-P-C4' energy: -62.702 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -71.488 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -970.087867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.087867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.887867 (E_RNA) where: Base-Base interactions energy: -563.094 where: short stacking energy: -254.252 Base-Backbone interact. energy: 1.282 local terms energy: -266.075694 where: bonds (distance) C4'-P energy: -49.192 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -59.185 flat angles P-C4'-P energy: -39.017 tors. eta vs tors. theta energy: -65.810 Dist. restrs. and SS energy: -142.200 (S_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: -930.241351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.241351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.841351 (E_RNA) where: Base-Base interactions energy: -528.473 where: short stacking energy: -208.242 Base-Backbone interact. energy: -1.752 local terms energy: -259.616958 where: bonds (distance) C4'-P energy: -48.602 bonds (distance) P-C4' energy: -56.702 flat angles C4'-P-C4' energy: -53.226 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -67.316 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -896.876036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.876036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.276036 (E_RNA) where: Base-Base interactions energy: -491.268 where: short stacking energy: -218.644 Base-Backbone interact. energy: -0.106 local terms energy: -266.902363 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -52.820 flat angles C4'-P-C4' energy: -61.572 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -62.897 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -829.021206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.021206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.621206 (E_RNA) where: Base-Base interactions energy: -448.836 where: short stacking energy: -183.612 Base-Backbone interact. energy: -0.132 local terms energy: -239.653830 where: bonds (distance) C4'-P energy: -51.215 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -50.587 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: -140.400 (S_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: 297 Temperature: 1.250000 Total energy: -813.901097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.901097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.501097 (E_RNA) where: Base-Base interactions energy: -449.321 where: short stacking energy: -199.198 Base-Backbone interact. energy: -0.436 local terms energy: -223.743632 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -58.877 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -772.319251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.319251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.719251 (E_RNA) where: Base-Base interactions energy: -414.522 where: short stacking energy: -179.856 Base-Backbone interact. energy: -0.603 local terms energy: -218.594676 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -53.174 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -751.020592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.020592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.220592 (E_RNA) where: Base-Base interactions energy: -406.119 where: short stacking energy: -164.494 Base-Backbone interact. energy: 3.353 local terms energy: -211.454120 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1061.015357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.015357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.015357 (E_RNA) where: Base-Base interactions energy: -618.790 where: short stacking energy: -265.797 Base-Backbone interact. energy: -0.740 local terms energy: -297.486022 where: bonds (distance) C4'-P energy: -63.599 bonds (distance) P-C4' energy: -58.942 flat angles C4'-P-C4' energy: -53.546 flat angles P-C4'-P energy: -44.851 tors. eta vs tors. theta energy: -76.548 Dist. restrs. and SS energy: -144.000 (S_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: 298 Temperature: 0.950000 Total energy: -1020.590832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.590832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.390832 (E_RNA) where: Base-Base interactions energy: -575.188 where: short stacking energy: -250.265 Base-Backbone interact. energy: -0.321 local terms energy: -302.882094 where: bonds (distance) C4'-P energy: -54.582 bonds (distance) P-C4' energy: -56.720 flat angles C4'-P-C4' energy: -67.825 flat angles P-C4'-P energy: -48.453 tors. eta vs tors. theta energy: -75.301 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -998.326759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.326759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.926759 (E_RNA) where: Base-Base interactions energy: -559.957 where: short stacking energy: -256.982 Base-Backbone interact. energy: -0.888 local terms energy: -297.081647 where: bonds (distance) C4'-P energy: -49.762 bonds (distance) P-C4' energy: -61.544 flat angles C4'-P-C4' energy: -66.577 flat angles P-C4'-P energy: -37.849 tors. eta vs tors. theta energy: -81.350 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -978.827494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.827494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.627494 (E_RNA) where: Base-Base interactions energy: -562.381 where: short stacking energy: -254.430 Base-Backbone interact. energy: -0.816 local terms energy: -273.430682 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -51.675 flat angles C4'-P-C4' energy: -63.728 flat angles P-C4'-P energy: -39.374 tors. eta vs tors. theta energy: -76.151 Dist. restrs. and SS energy: -142.200 (S_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: 298 Temperature: 1.100000 Total energy: -959.084187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.084187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.084187 (E_RNA) where: Base-Base interactions energy: -537.704 where: short stacking energy: -236.564 Base-Backbone interact. energy: 0.283 local terms energy: -277.663812 where: bonds (distance) C4'-P energy: -57.994 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -59.216 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -72.105 Dist. restrs. and SS energy: -144.000 (S_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: 298 Temperature: 1.150000 Total energy: -841.721347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.721347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.121347 (E_RNA) where: Base-Base interactions energy: -445.265 where: short stacking energy: -201.354 Base-Backbone interact. energy: -0.944 local terms energy: -256.911946 where: bonds (distance) C4'-P energy: -46.620 bonds (distance) P-C4' energy: -52.169 flat angles C4'-P-C4' energy: -59.985 flat angles P-C4'-P energy: -46.439 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -809.653601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.653601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.453601 (E_RNA) where: Base-Base interactions energy: -443.563 where: short stacking energy: -189.425 Base-Backbone interact. energy: -0.665 local terms energy: -223.225342 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -52.700 Dist. restrs. and SS energy: -142.200 (S_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: 298 Temperature: 1.250000 Total energy: -783.725730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.725730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.125730 (E_RNA) where: Base-Base interactions energy: -427.271 where: short stacking energy: -174.066 Base-Backbone interact. energy: 1.695 local terms energy: -219.549603 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -52.892 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -765.260378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.260378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.060378 (E_RNA) where: Base-Base interactions energy: -423.026 where: short stacking energy: -168.384 Base-Backbone interact. energy: -0.842 local terms energy: -199.192430 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -54.579 flat angles C4'-P-C4' energy: -48.719 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -34.518 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -762.765253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.765253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.965253 (E_RNA) where: Base-Base interactions energy: -415.459 where: short stacking energy: -169.565 Base-Backbone interact. energy: 0.919 local terms energy: -211.425676 where: bonds (distance) C4'-P energy: -54.327 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1069.653323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.653323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.253323 (E_RNA) where: Base-Base interactions energy: -628.947 where: short stacking energy: -285.165 Base-Backbone interact. energy: -1.486 local terms energy: -298.820230 where: bonds (distance) C4'-P energy: -54.829 bonds (distance) P-C4' energy: -66.037 flat angles C4'-P-C4' energy: -66.269 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -77.864 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1019.469652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.469652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.469652 (E_RNA) where: Base-Base interactions energy: -557.969 where: short stacking energy: -252.689 Base-Backbone interact. energy: 0.015 local terms energy: -317.515719 where: bonds (distance) C4'-P energy: -60.925 bonds (distance) P-C4' energy: -54.937 flat angles C4'-P-C4' energy: -65.358 flat angles P-C4'-P energy: -50.740 tors. eta vs tors. theta energy: -85.556 Dist. restrs. and SS energy: -144.000 (S_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: 299 Temperature: 1.000000 Total energy: -1019.743713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.743713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.343713 (E_RNA) where: Base-Base interactions energy: -582.555 where: short stacking energy: -265.199 Base-Backbone interact. energy: -0.255 local terms energy: -296.533584 where: bonds (distance) C4'-P energy: -54.580 bonds (distance) P-C4' energy: -60.170 flat angles C4'-P-C4' energy: -53.271 flat angles P-C4'-P energy: -45.583 tors. eta vs tors. theta energy: -82.930 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -988.913361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.913361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.913361 (E_RNA) where: Base-Base interactions energy: -564.519 where: short stacking energy: -259.627 Base-Backbone interact. energy: -0.175 local terms energy: -280.219173 where: bonds (distance) C4'-P energy: -51.224 bonds (distance) P-C4' energy: -48.247 flat angles C4'-P-C4' energy: -61.370 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -83.088 Dist. restrs. and SS energy: -144.000 (S_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: 299 Temperature: 1.100000 Total energy: -967.112933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.112933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.912933 (E_RNA) where: Base-Base interactions energy: -535.213 where: short stacking energy: -234.999 Base-Backbone interact. energy: -0.596 local terms energy: -289.103953 where: bonds (distance) C4'-P energy: -54.059 bonds (distance) P-C4' energy: -54.021 flat angles C4'-P-C4' energy: -60.432 flat angles P-C4'-P energy: -44.491 tors. eta vs tors. theta energy: -76.100 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -853.925481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.925481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.325481 (E_RNA) where: Base-Base interactions energy: -486.377 where: short stacking energy: -220.349 Base-Backbone interact. energy: -0.577 local terms energy: -228.371283 where: bonds (distance) C4'-P energy: -36.829 bonds (distance) P-C4' energy: -59.955 flat angles C4'-P-C4' energy: -53.569 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -825.871670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.871670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.471670 (E_RNA) where: Base-Base interactions energy: -451.533 where: short stacking energy: -203.288 Base-Backbone interact. energy: -1.038 local terms energy: -232.900893 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -54.815 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: -140.400 (S_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: 299 Temperature: 1.250000 Total energy: -816.152118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.152118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.952118 (E_RNA) where: Base-Base interactions energy: -443.408 where: short stacking energy: -191.189 Base-Backbone interact. energy: -0.360 local terms energy: -230.184397 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -50.854 flat angles C4'-P-C4' energy: -52.247 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -739.394121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.394121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.194121 (E_RNA) where: Base-Base interactions energy: -390.181 where: short stacking energy: -146.008 Base-Backbone interact. energy: -0.870 local terms energy: -215.143400 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -55.512 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -30.374 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -745.256434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.256434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.856434 (E_RNA) where: Base-Base interactions energy: -392.452 where: short stacking energy: -151.571 Base-Backbone interact. energy: -0.672 local terms energy: -211.732089 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -51.458 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1074.536613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.536613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.536613 (E_RNA) where: Base-Base interactions energy: -622.949 where: short stacking energy: -274.323 Base-Backbone interact. energy: 1.666 local terms energy: -309.252909 where: bonds (distance) C4'-P energy: -57.555 bonds (distance) P-C4' energy: -59.062 flat angles C4'-P-C4' energy: -66.231 flat angles P-C4'-P energy: -45.221 tors. eta vs tors. theta energy: -81.184 Dist. restrs. and SS energy: -144.000 (S_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: 300 Temperature: 0.950000 Total energy: -1029.816289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.816289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.616289 (E_RNA) where: Base-Base interactions energy: -583.976 where: short stacking energy: -244.791 Base-Backbone interact. energy: -0.399 local terms energy: -303.241052 where: bonds (distance) C4'-P energy: -64.369 bonds (distance) P-C4' energy: -57.025 flat angles C4'-P-C4' energy: -60.894 flat angles P-C4'-P energy: -45.806 tors. eta vs tors. theta energy: -75.148 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1019.447350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.447350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.047350 (E_RNA) where: Base-Base interactions energy: -591.551 where: short stacking energy: -260.512 Base-Backbone interact. energy: -0.220 local terms energy: -287.276121 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -56.402 flat angles C4'-P-C4' energy: -67.393 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -78.673 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -988.571665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.571665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.571665 (E_RNA) where: Base-Base interactions energy: -568.407 where: short stacking energy: -236.001 Base-Backbone interact. energy: -0.526 local terms energy: -275.639263 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -52.259 flat angles C4'-P-C4' energy: -55.797 flat angles P-C4'-P energy: -44.935 tors. eta vs tors. theta energy: -74.814 Dist. restrs. and SS energy: -144.000 (S_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: 300 Temperature: 1.100000 Total energy: -934.103495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.103495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.503495 (E_RNA) where: Base-Base interactions energy: -522.956 where: short stacking energy: -226.011 Base-Backbone interact. energy: 0.814 local terms energy: -273.360915 where: bonds (distance) C4'-P energy: -47.250 bonds (distance) P-C4' energy: -59.271 flat angles C4'-P-C4' energy: -56.505 flat angles P-C4'-P energy: -39.987 tors. eta vs tors. theta energy: -70.348 Dist. restrs. and SS energy: -138.600 (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: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -851.797325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.797325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.797325 (E_RNA) where: Base-Base interactions energy: -459.878 where: short stacking energy: -213.808 Base-Backbone interact. energy: -0.256 local terms energy: -247.663674 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -57.404 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -41.205 tors. eta vs tors. theta energy: -53.607 Dist. restrs. and SS energy: -144.000 (S_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: 300 Temperature: 1.200000 Total energy: -833.961228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.961228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.961228 (E_RNA) where: Base-Base interactions energy: -465.596 where: short stacking energy: -208.204 Base-Backbone interact. energy: -1.204 local terms energy: -223.161902 where: bonds (distance) C4'-P energy: -56.143 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -55.484 Dist. restrs. and SS energy: -144.000 (S_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: 300 Temperature: 1.250000 Total energy: -805.425218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.425218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.825218 (E_RNA) where: Base-Base interactions energy: -430.228 where: short stacking energy: -194.866 Base-Backbone interact. energy: 0.836 local terms energy: -237.433151 where: bonds (distance) C4'-P energy: -48.385 bonds (distance) P-C4' energy: -50.709 flat angles C4'-P-C4' energy: -51.486 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -766.512805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.512805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.312805 (E_RNA) where: Base-Base interactions energy: -405.372 where: short stacking energy: -160.530 Base-Backbone interact. energy: -0.998 local terms energy: -217.942463 where: bonds (distance) C4'-P energy: -56.242 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -704.489363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.489363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.489363 (E_RNA) where: Base-Base interactions energy: -370.948 where: short stacking energy: -150.417 Base-Backbone interact. energy: 0.819 local terms energy: -199.360738 where: bonds (distance) C4'-P energy: -49.275 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -49.688 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -24.515 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1084.858358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.858358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.858358 (E_RNA) where: Base-Base interactions energy: -626.381 where: short stacking energy: -277.998 Base-Backbone interact. energy: -0.817 local terms energy: -313.660999 where: bonds (distance) C4'-P energy: -58.996 bonds (distance) P-C4' energy: -59.507 flat angles C4'-P-C4' energy: -69.119 flat angles P-C4'-P energy: -44.852 tors. eta vs tors. theta energy: -81.186 Dist. restrs. and SS energy: -144.000 (S_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: 301 Temperature: 0.950000 Total energy: -1019.432896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.432896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.432896 (E_RNA) where: Base-Base interactions energy: -595.071 where: short stacking energy: -272.249 Base-Backbone interact. energy: -1.243 local terms energy: -279.119122 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -65.798 flat angles P-C4'-P energy: -41.086 tors. eta vs tors. theta energy: -79.643 Dist. restrs. and SS energy: -144.000 (S_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: 301 Temperature: 1.000000 Total energy: -1016.571868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.571868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.371868 (E_RNA) where: Base-Base interactions energy: -580.420 where: short stacking energy: -255.921 Base-Backbone interact. energy: -0.878 local terms energy: -293.073248 where: bonds (distance) C4'-P energy: -49.213 bonds (distance) P-C4' energy: -64.233 flat angles C4'-P-C4' energy: -62.427 flat angles P-C4'-P energy: -38.395 tors. eta vs tors. theta energy: -78.804 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -972.673771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.673771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.273771 (E_RNA) where: Base-Base interactions energy: -567.141 where: short stacking energy: -238.716 Base-Backbone interact. energy: -0.852 local terms energy: -264.280005 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -57.589 flat angles C4'-P-C4' energy: -59.145 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -71.039 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -929.512639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.512639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.912639 (E_RNA) where: Base-Base interactions energy: -550.778 where: short stacking energy: -221.059 Base-Backbone interact. energy: 1.823 local terms energy: -241.957751 where: bonds (distance) C4'-P energy: -49.040 bonds (distance) P-C4' energy: -50.462 flat angles C4'-P-C4' energy: -49.180 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -61.537 Dist. restrs. and SS energy: -138.600 (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: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -835.845699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.845699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.245699 (E_RNA) where: Base-Base interactions energy: -471.611 where: short stacking energy: -183.574 Base-Backbone interact. energy: -1.247 local terms energy: -224.387685 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -53.697 flat angles C4'-P-C4' energy: -59.988 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -838.028924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.028924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.828924 (E_RNA) where: Base-Base interactions energy: -472.644 where: short stacking energy: -203.985 Base-Backbone interact. energy: -0.884 local terms energy: -222.300947 where: bonds (distance) C4'-P energy: -52.839 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: -142.200 (S_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: 301 Temperature: 1.250000 Total energy: -779.335191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.335191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.935191 (E_RNA) where: Base-Base interactions energy: -426.277 where: short stacking energy: -173.542 Base-Backbone interact. energy: -1.677 local terms energy: -210.981308 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -56.367 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -771.882242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.882242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.682242 (E_RNA) where: Base-Base interactions energy: -402.171 where: short stacking energy: -182.320 Base-Backbone interact. energy: -0.714 local terms energy: -226.796649 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -54.339 flat angles C4'-P-C4' energy: -53.642 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -723.716804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.716804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.116804 (E_RNA) where: Base-Base interactions energy: -382.193 where: short stacking energy: -150.103 Base-Backbone interact. energy: -0.786 local terms energy: -202.137920 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -52.008 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1080.794883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.794883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.794883 (E_RNA) where: Base-Base interactions energy: -641.728 where: short stacking energy: -291.120 Base-Backbone interact. energy: 0.202 local terms energy: -295.268945 where: bonds (distance) C4'-P energy: -57.356 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -59.780 flat angles P-C4'-P energy: -51.093 tors. eta vs tors. theta energy: -75.542 Dist. restrs. and SS energy: -144.000 (S_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: 302 Temperature: 0.950000 Total energy: -1026.182470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.182470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.782470 (E_RNA) where: Base-Base interactions energy: -601.891 where: short stacking energy: -266.880 Base-Backbone interact. energy: -0.403 local terms energy: -283.487881 where: bonds (distance) C4'-P energy: -57.011 bonds (distance) P-C4' energy: -60.474 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -36.588 tors. eta vs tors. theta energy: -77.776 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -986.913699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.913699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.313699 (E_RNA) where: Base-Base interactions energy: -562.072 where: short stacking energy: -236.609 Base-Backbone interact. energy: -0.742 local terms energy: -285.500332 where: bonds (distance) C4'-P energy: -51.267 bonds (distance) P-C4' energy: -55.318 flat angles C4'-P-C4' energy: -60.277 flat angles P-C4'-P energy: -46.508 tors. eta vs tors. theta energy: -72.131 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -977.970134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.970134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.970134 (E_RNA) where: Base-Base interactions energy: -561.592 where: short stacking energy: -253.115 Base-Backbone interact. energy: -1.341 local terms energy: -271.036545 where: bonds (distance) C4'-P energy: -49.462 bonds (distance) P-C4' energy: -54.743 flat angles C4'-P-C4' energy: -59.779 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -71.222 Dist. restrs. and SS energy: -144.000 (S_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: 302 Temperature: 1.100000 Total energy: -897.873636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.873636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.873636 (E_RNA) where: Base-Base interactions energy: -492.516 where: short stacking energy: -212.202 Base-Backbone interact. energy: -1.067 local terms energy: -260.290523 where: bonds (distance) C4'-P energy: -66.959 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -62.995 Dist. restrs. and SS energy: -144.000 (S_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: -915.875380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.875380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.475380 (E_RNA) where: Base-Base interactions energy: -509.027 where: short stacking energy: -210.616 Base-Backbone interact. energy: -1.815 local terms energy: -264.633855 where: bonds (distance) C4'-P energy: -55.609 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -59.234 flat angles P-C4'-P energy: -36.457 tors. eta vs tors. theta energy: -64.885 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -863.259752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.259752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.859752 (E_RNA) where: Base-Base interactions energy: -466.538 where: short stacking energy: -217.645 Base-Backbone interact. energy: -0.721 local terms energy: -255.600636 where: bonds (distance) C4'-P energy: -58.111 bonds (distance) P-C4' energy: -54.114 flat angles C4'-P-C4' energy: -60.782 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -54.748 Dist. restrs. and SS energy: -140.400 (S_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: 302 Temperature: 1.250000 Total energy: -781.840397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.840397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.840397 (E_RNA) where: Base-Base interactions energy: -419.082 where: short stacking energy: -172.007 Base-Backbone interact. energy: -0.876 local terms energy: -217.882356 where: bonds (distance) C4'-P energy: -51.263 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -56.215 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -43.702 Dist. restrs. and SS energy: -144.000 (S_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: 302 Temperature: 1.300000 Total energy: -755.751568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.751568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.551568 (E_RNA) where: Base-Base interactions energy: -415.392 where: short stacking energy: -173.270 Base-Backbone interact. energy: 1.183 local terms energy: -208.342594 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -51.749 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -737.419674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.419674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.019674 (E_RNA) where: Base-Base interactions energy: -385.052 where: short stacking energy: -135.066 Base-Backbone interact. energy: -0.592 local terms energy: -211.375392 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -55.487 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -31.654 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1073.879999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.879999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.879999 (E_RNA) where: Base-Base interactions energy: -634.724 where: short stacking energy: -287.883 Base-Backbone interact. energy: 0.262 local terms energy: -295.417214 where: bonds (distance) C4'-P energy: -64.322 bonds (distance) P-C4' energy: -57.988 flat angles C4'-P-C4' energy: -63.816 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -68.136 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1026.487873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.487873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.087873 (E_RNA) where: Base-Base interactions energy: -584.354 where: short stacking energy: -249.920 Base-Backbone interact. energy: -0.205 local terms energy: -301.528772 where: bonds (distance) C4'-P energy: -55.900 bonds (distance) P-C4' energy: -57.761 flat angles C4'-P-C4' energy: -62.876 flat angles P-C4'-P energy: -45.073 tors. eta vs tors. theta energy: -79.919 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -989.959250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.959250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.759250 (E_RNA) where: Base-Base interactions energy: -568.569 where: short stacking energy: -246.840 Base-Backbone interact. energy: -0.854 local terms energy: -278.336555 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -59.724 flat angles C4'-P-C4' energy: -59.137 flat angles P-C4'-P energy: -43.170 tors. eta vs tors. theta energy: -72.063 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -959.732566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.732566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.532566 (E_RNA) where: Base-Base interactions energy: -557.606 where: short stacking energy: -227.229 Base-Backbone interact. energy: -1.384 local terms energy: -258.543099 where: bonds (distance) C4'-P energy: -51.198 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -50.565 flat angles P-C4'-P energy: -42.720 tors. eta vs tors. theta energy: -60.888 Dist. restrs. and SS energy: -142.200 (S_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: 303 Temperature: 1.100000 Total energy: -887.918470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.918470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.918470 (E_RNA) where: Base-Base interactions energy: -491.913 where: short stacking energy: -214.299 Base-Backbone interact. energy: -1.597 local terms energy: -250.408928 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -54.188 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -39.212 tors. eta vs tors. theta energy: -56.166 Dist. restrs. and SS energy: -144.000 (S_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: 303 Temperature: 1.150000 Total energy: -887.800722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.800722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.200722 (E_RNA) where: Base-Base interactions energy: -488.158 where: short stacking energy: -206.919 Base-Backbone interact. energy: 2.852 local terms energy: -263.895243 where: bonds (distance) C4'-P energy: -48.211 bonds (distance) P-C4' energy: -59.470 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -44.654 tors. eta vs tors. theta energy: -65.939 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -818.964733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.964733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.764733 (E_RNA) where: Base-Base interactions energy: -459.945 where: short stacking energy: -212.746 Base-Backbone interact. energy: -1.285 local terms energy: -215.534699 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -52.205 flat angles C4'-P-C4' energy: -47.054 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: -142.200 (S_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: 303 Temperature: 1.250000 Total energy: -752.681686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.681686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.681686 (E_RNA) where: Base-Base interactions energy: -404.140 where: short stacking energy: -156.866 Base-Backbone interact. energy: -0.007 local terms energy: -204.534281 where: bonds (distance) C4'-P energy: -50.755 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: -144.000 (S_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: 303 Temperature: 1.300000 Total energy: -776.043963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.043963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.443963 (E_RNA) where: Base-Base interactions energy: -424.815 where: short stacking energy: -186.205 Base-Backbone interact. energy: -1.310 local terms energy: -211.319481 where: bonds (distance) C4'-P energy: -48.386 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -42.693 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -768.068769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.068769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.868769 (E_RNA) where: Base-Base interactions energy: -416.203 where: short stacking energy: -179.668 Base-Backbone interact. energy: -0.630 local terms energy: -209.035696 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1072.794590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.794590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.794590 (E_RNA) where: Base-Base interactions energy: -623.795 where: short stacking energy: -269.615 Base-Backbone interact. energy: -0.087 local terms energy: -304.912383 where: bonds (distance) C4'-P energy: -57.115 bonds (distance) P-C4' energy: -57.308 flat angles C4'-P-C4' energy: -66.789 flat angles P-C4'-P energy: -48.056 tors. eta vs tors. theta energy: -75.644 Dist. restrs. and SS energy: -144.000 (S_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: 304 Temperature: 0.950000 Total energy: -1018.740676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.740676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.740676 (E_RNA) where: Base-Base interactions energy: -581.420 where: short stacking energy: -255.020 Base-Backbone interact. energy: -0.597 local terms energy: -292.723239 where: bonds (distance) C4'-P energy: -50.672 bonds (distance) P-C4' energy: -62.979 flat angles C4'-P-C4' energy: -63.746 flat angles P-C4'-P energy: -38.519 tors. eta vs tors. theta energy: -76.807 Dist. restrs. and SS energy: -144.000 (S_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: 304 Temperature: 1.000000 Total energy: -995.985649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.985649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.985649 (E_RNA) where: Base-Base interactions energy: -568.628 where: short stacking energy: -260.439 Base-Backbone interact. energy: -0.149 local terms energy: -283.208090 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -56.254 flat angles C4'-P-C4' energy: -63.313 flat angles P-C4'-P energy: -49.571 tors. eta vs tors. theta energy: -74.044 Dist. restrs. and SS energy: -144.000 (S_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: 304 Temperature: 1.050000 Total energy: -959.189784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.189784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.189784 (E_RNA) where: Base-Base interactions energy: -542.450 where: short stacking energy: -236.042 Base-Backbone interact. energy: -0.838 local terms energy: -271.901737 where: bonds (distance) C4'-P energy: -58.253 bonds (distance) P-C4' energy: -49.785 flat angles C4'-P-C4' energy: -60.635 flat angles P-C4'-P energy: -41.113 tors. eta vs tors. theta energy: -62.116 Dist. restrs. and SS energy: -144.000 (S_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: 304 Temperature: 1.100000 Total energy: -910.502054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.502054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.302054 (E_RNA) where: Base-Base interactions energy: -494.267 where: short stacking energy: -211.220 Base-Backbone interact. energy: -0.353 local terms energy: -273.681692 where: bonds (distance) C4'-P energy: -48.921 bonds (distance) P-C4' energy: -59.357 flat angles C4'-P-C4' energy: -60.227 flat angles P-C4'-P energy: -40.722 tors. eta vs tors. theta energy: -64.453 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -872.317934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.317934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.317934 (E_RNA) where: Base-Base interactions energy: -499.817 where: short stacking energy: -207.945 Base-Backbone interact. energy: 2.540 local terms energy: -240.041064 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -51.793 flat angles C4'-P-C4' energy: -62.108 flat angles P-C4'-P energy: -36.405 tors. eta vs tors. theta energy: -56.797 Dist. restrs. and SS energy: -135.000 (S_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: 304 Temperature: 1.200000 Total energy: -825.474337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.474337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.274337 (E_RNA) where: Base-Base interactions energy: -447.588 where: short stacking energy: -190.930 Base-Backbone interact. energy: -0.359 local terms energy: -235.327304 where: bonds (distance) C4'-P energy: -55.723 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -50.916 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -53.747 Dist. restrs. and SS energy: -142.200 (S_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: 304 Temperature: 1.250000 Total energy: -785.065568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.065568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.665568 (E_RNA) where: Base-Base interactions energy: -427.394 where: short stacking energy: -176.603 Base-Backbone interact. energy: -0.288 local terms energy: -216.983545 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -48.726 flat angles C4'-P-C4' energy: -56.002 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -786.450771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.450771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.650771 (E_RNA) where: Base-Base interactions energy: -443.772 where: short stacking energy: -175.337 Base-Backbone interact. energy: 0.717 local terms energy: -206.596611 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -50.800 flat angles P-C4'-P energy: -35.388 tors. eta vs tors. theta energy: -34.617 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -752.550563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.550563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.350563 (E_RNA) where: Base-Base interactions energy: -422.910 where: short stacking energy: -167.872 Base-Backbone interact. energy: 4.346 local terms energy: -191.786713 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -43.946 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1061.932660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.932660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.932660 (E_RNA) where: Base-Base interactions energy: -619.559 where: short stacking energy: -271.718 Base-Backbone interact. energy: -1.272 local terms energy: -297.100969 where: bonds (distance) C4'-P energy: -57.743 bonds (distance) P-C4' energy: -61.923 flat angles C4'-P-C4' energy: -61.696 flat angles P-C4'-P energy: -43.933 tors. eta vs tors. theta energy: -71.806 Dist. restrs. and SS energy: -144.000 (S_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: 305 Temperature: 0.950000 Total energy: -1032.864466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.864466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.864466 (E_RNA) where: Base-Base interactions energy: -584.936 where: short stacking energy: -271.160 Base-Backbone interact. energy: -0.390 local terms energy: -303.538521 where: bonds (distance) C4'-P energy: -55.059 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -61.889 flat angles P-C4'-P energy: -51.597 tors. eta vs tors. theta energy: -87.635 Dist. restrs. and SS energy: -144.000 (S_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: 305 Temperature: 1.000000 Total energy: -1004.571324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.571324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.371324 (E_RNA) where: Base-Base interactions energy: -560.638 where: short stacking energy: -262.099 Base-Backbone interact. energy: 0.014 local terms energy: -301.747627 where: bonds (distance) C4'-P energy: -58.403 bonds (distance) P-C4' energy: -54.158 flat angles C4'-P-C4' energy: -61.073 flat angles P-C4'-P energy: -49.243 tors. eta vs tors. theta energy: -78.870 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -995.533677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.533677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.133677 (E_RNA) where: Base-Base interactions energy: -571.807 where: short stacking energy: -259.820 Base-Backbone interact. energy: -0.282 local terms energy: -283.044482 where: bonds (distance) C4'-P energy: -53.203 bonds (distance) P-C4' energy: -59.150 flat angles C4'-P-C4' energy: -59.159 flat angles P-C4'-P energy: -40.474 tors. eta vs tors. theta energy: -71.059 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -894.153257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.153257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.153257 (E_RNA) where: Base-Base interactions energy: -494.070 where: short stacking energy: -217.021 Base-Backbone interact. energy: -1.258 local terms energy: -254.825593 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -60.777 flat angles C4'-P-C4' energy: -61.855 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -56.745 Dist. restrs. and SS energy: -144.000 (S_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: -889.331677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.331677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.331677 (E_RNA) where: Base-Base interactions energy: -483.769 where: short stacking energy: -204.563 Base-Backbone interact. energy: 0.789 local terms energy: -262.351275 where: bonds (distance) C4'-P energy: -54.750 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -66.973 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -58.479 Dist. restrs. and SS energy: -144.000 (S_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: 305 Temperature: 1.200000 Total energy: -814.171531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.171531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.771531 (E_RNA) where: Base-Base interactions energy: -439.203 where: short stacking energy: -190.798 Base-Backbone interact. energy: -2.483 local terms energy: -232.086262 where: bonds (distance) C4'-P energy: -49.917 bonds (distance) P-C4' energy: -57.520 flat angles C4'-P-C4' energy: -52.062 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -818.991436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.991436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.991436 (E_RNA) where: Base-Base interactions energy: -439.638 where: short stacking energy: -208.487 Base-Backbone interact. energy: 2.784 local terms energy: -247.137558 where: bonds (distance) C4'-P energy: -49.546 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -47.911 flat angles P-C4'-P energy: -37.830 tors. eta vs tors. theta energy: -59.668 Dist. restrs. and SS energy: -135.000 (S_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: 305 Temperature: 1.300000 Total energy: -753.385080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.385080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.185080 (E_RNA) where: Base-Base interactions energy: -394.788 where: short stacking energy: -172.724 Base-Backbone interact. energy: -0.522 local terms energy: -215.875039 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -51.945 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -43.337 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -759.883699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.883699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.883699 (E_RNA) where: Base-Base interactions energy: -412.734 where: short stacking energy: -167.225 Base-Backbone interact. energy: 2.381 local terms energy: -214.530829 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -50.688 flat angles C4'-P-C4' energy: -57.261 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -42.795 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1070.055509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.055509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.055509 (E_RNA) where: Base-Base interactions energy: -635.189 where: short stacking energy: -270.927 Base-Backbone interact. energy: -0.488 local terms energy: -290.377753 where: bonds (distance) C4'-P energy: -58.049 bonds (distance) P-C4' energy: -53.217 flat angles C4'-P-C4' energy: -62.136 flat angles P-C4'-P energy: -47.578 tors. eta vs tors. theta energy: -69.398 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1025.112931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.112931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.112931 (E_RNA) where: Base-Base interactions energy: -585.811 where: short stacking energy: -269.030 Base-Backbone interact. energy: -0.440 local terms energy: -294.862115 where: bonds (distance) C4'-P energy: -54.412 bonds (distance) P-C4' energy: -57.857 flat angles C4'-P-C4' energy: -60.630 flat angles P-C4'-P energy: -43.468 tors. eta vs tors. theta energy: -78.496 Dist. restrs. and SS energy: -144.000 (S_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: 306 Temperature: 1.000000 Total energy: -1017.702952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.702952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.702952 (E_RNA) where: Base-Base interactions energy: -567.815 where: short stacking energy: -246.490 Base-Backbone interact. energy: 0.279 local terms energy: -306.166150 where: bonds (distance) C4'-P energy: -55.112 bonds (distance) P-C4' energy: -57.588 flat angles C4'-P-C4' energy: -67.439 flat angles P-C4'-P energy: -52.126 tors. eta vs tors. theta energy: -73.901 Dist. restrs. and SS energy: -144.000 (S_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: 306 Temperature: 1.050000 Total energy: -987.927384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.927384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.727384 (E_RNA) where: Base-Base interactions energy: -562.539 where: short stacking energy: -258.845 Base-Backbone interact. energy: 0.390 local terms energy: -283.578956 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -63.128 flat angles C4'-P-C4' energy: -59.592 flat angles P-C4'-P energy: -38.018 tors. eta vs tors. theta energy: -75.688 Dist. restrs. and SS energy: -142.200 (S_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: 306 Temperature: 1.100000 Total energy: -915.668897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.668897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.468897 (E_RNA) where: Base-Base interactions energy: -523.925 where: short stacking energy: -239.117 Base-Backbone interact. energy: -1.207 local terms energy: -248.336236 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -54.218 flat angles P-C4'-P energy: -45.525 tors. eta vs tors. theta energy: -57.680 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -866.433967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.433967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.833967 (E_RNA) where: Base-Base interactions energy: -492.442 where: short stacking energy: -201.782 Base-Backbone interact. energy: -2.122 local terms energy: -233.270112 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -60.924 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -42.722 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -824.993812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.993812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.393812 (E_RNA) where: Base-Base interactions energy: -437.039 where: short stacking energy: -191.844 Base-Backbone interact. energy: -0.835 local terms energy: -248.520024 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -53.682 flat angles C4'-P-C4' energy: -63.472 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -58.065 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -805.947632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.947632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.547632 (E_RNA) where: Base-Base interactions energy: -424.393 where: short stacking energy: -187.471 Base-Backbone interact. energy: 0.064 local terms energy: -241.219206 where: bonds (distance) C4'-P energy: -57.405 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -55.809 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -767.391799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.391799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.991799 (E_RNA) where: Base-Base interactions energy: -394.644 where: short stacking energy: -166.683 Base-Backbone interact. energy: -0.808 local terms energy: -231.540363 where: bonds (distance) C4'-P energy: -52.756 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -44.090 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: -140.400 (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: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -763.527657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.527657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.927657 (E_RNA) where: Base-Base interactions energy: -427.281 where: short stacking energy: -162.427 Base-Backbone interact. energy: -0.298 local terms energy: -197.348605 where: bonds (distance) C4'-P energy: -47.311 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -44.629 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1077.042488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.042488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.642488 (E_RNA) where: Base-Base interactions energy: -640.730 where: short stacking energy: -281.317 Base-Backbone interact. energy: -1.430 local terms energy: -294.482533 where: bonds (distance) C4'-P energy: -53.851 bonds (distance) P-C4' energy: -61.862 flat angles C4'-P-C4' energy: -63.263 flat angles P-C4'-P energy: -43.776 tors. eta vs tors. theta energy: -71.731 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1033.542646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.542646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.542646 (E_RNA) where: Base-Base interactions energy: -594.842 where: short stacking energy: -263.056 Base-Backbone interact. energy: -0.649 local terms energy: -294.052453 where: bonds (distance) C4'-P energy: -58.456 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -69.934 flat angles P-C4'-P energy: -46.519 tors. eta vs tors. theta energy: -71.835 Dist. restrs. and SS energy: -144.000 (S_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: 307 Temperature: 1.000000 Total energy: -983.499613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.499613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.099613 (E_RNA) where: Base-Base interactions energy: -576.477 where: short stacking energy: -262.672 Base-Backbone interact. energy: 2.576 local terms energy: -269.198957 where: bonds (distance) C4'-P energy: -49.069 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -57.814 flat angles P-C4'-P energy: -39.793 tors. eta vs tors. theta energy: -78.337 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1000.597868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.597868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.597868 (E_RNA) where: Base-Base interactions energy: -574.008 where: short stacking energy: -252.332 Base-Backbone interact. energy: -0.529 local terms energy: -282.061721 where: bonds (distance) C4'-P energy: -55.329 bonds (distance) P-C4' energy: -55.806 flat angles C4'-P-C4' energy: -57.010 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -77.787 Dist. restrs. and SS energy: -144.000 (S_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: 307 Temperature: 1.100000 Total energy: -918.411913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.411913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.811913 (E_RNA) where: Base-Base interactions energy: -495.783 where: short stacking energy: -224.502 Base-Backbone interact. energy: -0.729 local terms energy: -283.299539 where: bonds (distance) C4'-P energy: -53.970 bonds (distance) P-C4' energy: -56.779 flat angles C4'-P-C4' energy: -65.188 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -70.917 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -871.493914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.493914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.293914 (E_RNA) where: Base-Base interactions energy: -475.171 where: short stacking energy: -197.585 Base-Backbone interact. energy: 3.952 local terms energy: -258.074383 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -56.293 flat angles P-C4'-P energy: -47.549 tors. eta vs tors. theta energy: -64.552 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -825.609228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.609228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.609228 (E_RNA) where: Base-Base interactions energy: -468.665 where: short stacking energy: -205.413 Base-Backbone interact. energy: -0.760 local terms energy: -221.183762 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -55.103 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: -135.000 (S_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: 307 Temperature: 1.250000 Total energy: -810.268159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.268159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.468159 (E_RNA) where: Base-Base interactions energy: -463.191 where: short stacking energy: -211.807 Base-Backbone interact. energy: 0.835 local terms energy: -211.112514 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -55.710 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -758.425845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.425845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.225845 (E_RNA) where: Base-Base interactions energy: -406.335 where: short stacking energy: -165.806 Base-Backbone interact. energy: 1.448 local terms energy: -211.339726 where: bonds (distance) C4'-P energy: -55.653 bonds (distance) P-C4' energy: -51.912 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -761.065946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.065946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.865946 (E_RNA) where: Base-Base interactions energy: -404.423 where: short stacking energy: -183.713 Base-Backbone interact. energy: -0.750 local terms energy: -213.693053 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -56.990 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1050.422303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.422303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.022303 (E_RNA) where: Base-Base interactions energy: -603.159 where: short stacking energy: -288.285 Base-Backbone interact. energy: -0.973 local terms energy: -305.890761 where: bonds (distance) C4'-P energy: -58.416 bonds (distance) P-C4' energy: -54.581 flat angles C4'-P-C4' energy: -62.482 flat angles P-C4'-P energy: -38.953 tors. eta vs tors. theta energy: -91.458 Dist. restrs. and SS energy: -140.400 (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: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1030.949838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.949838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.949838 (E_RNA) where: Base-Base interactions energy: -596.967 where: short stacking energy: -269.656 Base-Backbone interact. energy: 0.031 local terms energy: -290.013381 where: bonds (distance) C4'-P energy: -55.373 bonds (distance) P-C4' energy: -56.467 flat angles C4'-P-C4' energy: -61.017 flat angles P-C4'-P energy: -45.222 tors. eta vs tors. theta energy: -71.935 Dist. restrs. and SS energy: -144.000 (S_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: 308 Temperature: 1.000000 Total energy: -1000.918937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.918937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.918937 (E_RNA) where: Base-Base interactions energy: -570.677 where: short stacking energy: -262.610 Base-Backbone interact. energy: -0.142 local terms energy: -286.100493 where: bonds (distance) C4'-P energy: -54.446 bonds (distance) P-C4' energy: -55.112 flat angles C4'-P-C4' energy: -58.435 flat angles P-C4'-P energy: -42.627 tors. eta vs tors. theta energy: -75.481 Dist. restrs. and SS energy: -144.000 (S_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: 308 Temperature: 1.050000 Total energy: -971.395464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.395464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.195464 (E_RNA) where: Base-Base interactions energy: -539.789 where: short stacking energy: -235.601 Base-Backbone interact. energy: -0.204 local terms energy: -289.202604 where: bonds (distance) C4'-P energy: -60.538 bonds (distance) P-C4' energy: -54.522 flat angles C4'-P-C4' energy: -64.687 flat angles P-C4'-P energy: -39.869 tors. eta vs tors. theta energy: -69.587 Dist. restrs. and SS energy: -142.200 (S_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: 308 Temperature: 1.100000 Total energy: -893.724924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.724924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.724924 (E_RNA) where: Base-Base interactions energy: -496.293 where: short stacking energy: -210.807 Base-Backbone interact. energy: 1.024 local terms energy: -254.456396 where: bonds (distance) C4'-P energy: -59.323 bonds (distance) P-C4' energy: -54.931 flat angles C4'-P-C4' energy: -51.590 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -55.319 Dist. restrs. and SS energy: -144.000 (S_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: 308 Temperature: 1.150000 Total energy: -877.473103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.473103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.073103 (E_RNA) where: Base-Base interactions energy: -471.717 where: short stacking energy: -208.326 Base-Backbone interact. energy: -0.617 local terms energy: -264.738500 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -64.725 flat angles C4'-P-C4' energy: -57.445 flat angles P-C4'-P energy: -40.853 tors. eta vs tors. theta energy: -60.635 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -872.983879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.983879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.783879 (E_RNA) where: Base-Base interactions energy: -479.106 where: short stacking energy: -217.455 Base-Backbone interact. energy: -0.388 local terms energy: -251.290042 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -57.472 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -42.100 tors. eta vs tors. theta energy: -65.570 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -804.871648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.871648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.471648 (E_RNA) where: Base-Base interactions energy: -436.736 where: short stacking energy: -186.590 Base-Backbone interact. energy: 1.213 local terms energy: -228.949336 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -53.029 flat angles C4'-P-C4' energy: -49.699 flat angles P-C4'-P energy: -33.376 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -768.363208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.363208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.963208 (E_RNA) where: Base-Base interactions energy: -421.951 where: short stacking energy: -188.955 Base-Backbone interact. energy: 4.465 local terms energy: -210.476535 where: bonds (distance) C4'-P energy: -50.899 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -789.512747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.512747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.112747 (E_RNA) where: Base-Base interactions energy: -441.028 where: short stacking energy: -175.718 Base-Backbone interact. energy: -0.580 local terms energy: -207.504040 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1050.625993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.625993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.625992 (E_RNA) where: Base-Base interactions energy: -588.299 where: short stacking energy: -264.597 Base-Backbone interact. energy: -0.915 local terms energy: -317.412536 where: bonds (distance) C4'-P energy: -65.870 bonds (distance) P-C4' energy: -53.654 flat angles C4'-P-C4' energy: -64.613 flat angles P-C4'-P energy: -45.645 tors. eta vs tors. theta energy: -87.630 Dist. restrs. and SS energy: -144.000 (S_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: 309 Temperature: 0.950000 Total energy: -1064.990686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.990686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.790686 (E_RNA) where: Base-Base interactions energy: -620.226 where: short stacking energy: -271.599 Base-Backbone interact. energy: 0.030 local terms energy: -302.594942 where: bonds (distance) C4'-P energy: -59.881 bonds (distance) P-C4' energy: -59.217 flat angles C4'-P-C4' energy: -65.618 flat angles P-C4'-P energy: -41.057 tors. eta vs tors. theta energy: -76.822 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1009.996946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.996946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.796946 (E_RNA) where: Base-Base interactions energy: -566.199 where: short stacking energy: -252.521 Base-Backbone interact. energy: -0.353 local terms energy: -301.245301 where: bonds (distance) C4'-P energy: -56.577 bonds (distance) P-C4' energy: -62.076 flat angles C4'-P-C4' energy: -61.319 flat angles P-C4'-P energy: -42.511 tors. eta vs tors. theta energy: -78.763 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -971.834428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.834428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.434428 (E_RNA) where: Base-Base interactions energy: -567.248 where: short stacking energy: -237.222 Base-Backbone interact. energy: -0.489 local terms energy: -263.697974 where: bonds (distance) C4'-P energy: -51.514 bonds (distance) P-C4' energy: -57.145 flat angles C4'-P-C4' energy: -59.955 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -65.240 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -882.757714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.757714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.757714 (E_RNA) where: Base-Base interactions energy: -469.884 where: short stacking energy: -197.131 Base-Backbone interact. energy: -1.786 local terms energy: -267.087601 where: bonds (distance) C4'-P energy: -53.132 bonds (distance) P-C4' energy: -60.808 flat angles C4'-P-C4' energy: -60.958 flat angles P-C4'-P energy: -42.286 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: -144.000 (S_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: 309 Temperature: 1.150000 Total energy: -872.850405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.850405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.450405 (E_RNA) where: Base-Base interactions energy: -473.400 where: short stacking energy: -208.079 Base-Backbone interact. energy: 0.670 local terms energy: -259.720557 where: bonds (distance) C4'-P energy: -50.698 bonds (distance) P-C4' energy: -60.725 flat angles C4'-P-C4' energy: -60.602 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -59.490 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -889.586792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.586792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.386792 (E_RNA) where: Base-Base interactions energy: -491.578 where: short stacking energy: -202.492 Base-Backbone interact. energy: -1.533 local terms energy: -254.275389 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -65.208 flat angles P-C4'-P energy: -37.206 tors. eta vs tors. theta energy: -63.258 Dist. restrs. and SS energy: -142.200 (S_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: 309 Temperature: 1.250000 Total energy: -791.948488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.948488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.748488 (E_RNA) where: Base-Base interactions energy: -413.206 where: short stacking energy: -184.361 Base-Backbone interact. energy: -0.311 local terms energy: -236.231353 where: bonds (distance) C4'-P energy: -46.912 bonds (distance) P-C4' energy: -62.430 flat angles C4'-P-C4' energy: -40.042 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -781.208254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.208254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.408254 (E_RNA) where: Base-Base interactions energy: -440.056 where: short stacking energy: -173.992 Base-Backbone interact. energy: -0.548 local terms energy: -203.804187 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -54.636 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -797.778245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.778245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.378245 (E_RNA) where: Base-Base interactions energy: -449.421 where: short stacking energy: -176.762 Base-Backbone interact. energy: -1.245 local terms energy: -206.711731 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -50.052 flat angles P-C4'-P energy: -41.695 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1061.817304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.817304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.817304 (E_RNA) where: Base-Base interactions energy: -620.739 where: short stacking energy: -282.995 Base-Backbone interact. energy: -0.164 local terms energy: -296.914890 where: bonds (distance) C4'-P energy: -57.925 bonds (distance) P-C4' energy: -59.366 flat angles C4'-P-C4' energy: -59.614 flat angles P-C4'-P energy: -39.176 tors. eta vs tors. theta energy: -80.834 Dist. restrs. and SS energy: -144.000 (S_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: 310 Temperature: 0.950000 Total energy: -1044.426962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.426962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.226962 (E_RNA) where: Base-Base interactions energy: -601.444 where: short stacking energy: -275.682 Base-Backbone interact. energy: -0.900 local terms energy: -299.882619 where: bonds (distance) C4'-P energy: -54.982 bonds (distance) P-C4' energy: -61.382 flat angles C4'-P-C4' energy: -66.433 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -79.805 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1005.941917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.941917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.341917 (E_RNA) where: Base-Base interactions energy: -570.986 where: short stacking energy: -263.441 Base-Backbone interact. energy: -0.326 local terms energy: -296.030749 where: bonds (distance) C4'-P energy: -60.234 bonds (distance) P-C4' energy: -54.813 flat angles C4'-P-C4' energy: -61.768 flat angles P-C4'-P energy: -45.141 tors. eta vs tors. theta energy: -74.075 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -979.905840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.905840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.305840 (E_RNA) where: Base-Base interactions energy: -563.420 where: short stacking energy: -242.202 Base-Backbone interact. energy: -0.614 local terms energy: -277.271854 where: bonds (distance) C4'-P energy: -49.513 bonds (distance) P-C4' energy: -53.171 flat angles C4'-P-C4' energy: -62.668 flat angles P-C4'-P energy: -37.929 tors. eta vs tors. theta energy: -73.990 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -867.821738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.821738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.421738 (E_RNA) where: Base-Base interactions energy: -492.108 where: short stacking energy: -215.637 Base-Backbone interact. energy: -0.680 local terms energy: -234.633494 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -55.309 flat angles P-C4'-P energy: -40.570 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -890.133546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.133546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.933546 (E_RNA) where: Base-Base interactions energy: -508.601 where: short stacking energy: -220.404 Base-Backbone interact. energy: -0.094 local terms energy: -239.238309 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -51.315 flat angles C4'-P-C4' energy: -52.944 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -59.026 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -881.380425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.380425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.180425 (E_RNA) where: Base-Base interactions energy: -488.077 where: short stacking energy: -210.563 Base-Backbone interact. energy: -0.284 local terms energy: -250.818612 where: bonds (distance) C4'-P energy: -52.112 bonds (distance) P-C4' energy: -52.446 flat angles C4'-P-C4' energy: -53.050 flat angles P-C4'-P energy: -41.456 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: -142.200 (S_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: 310 Temperature: 1.250000 Total energy: -810.559367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.559367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.759367 (E_RNA) where: Base-Base interactions energy: -423.866 where: short stacking energy: -178.574 Base-Backbone interact. energy: -0.891 local terms energy: -249.002071 where: bonds (distance) C4'-P energy: -54.644 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -37.205 tors. eta vs tors. theta energy: -56.354 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -798.368216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.368216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.768216 (E_RNA) where: Base-Base interactions energy: -435.596 where: short stacking energy: -196.614 Base-Backbone interact. energy: -1.340 local terms energy: -222.831603 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -58.907 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -806.562882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.562882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.162882 (E_RNA) where: Base-Base interactions energy: -447.222 where: short stacking energy: -178.560 Base-Backbone interact. energy: 1.642 local terms energy: -220.582802 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -48.085 flat angles C4'-P-C4' energy: -52.162 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1075.143179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.143179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.143179 (E_RNA) where: Base-Base interactions energy: -623.772 where: short stacking energy: -275.906 Base-Backbone interact. energy: 0.537 local terms energy: -307.908078 where: bonds (distance) C4'-P energy: -54.006 bonds (distance) P-C4' energy: -64.940 flat angles C4'-P-C4' energy: -63.075 flat angles P-C4'-P energy: -48.818 tors. eta vs tors. theta energy: -77.069 Dist. restrs. and SS energy: -144.000 (S_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: 311 Temperature: 0.950000 Total energy: -1039.762495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.762495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.762495 (E_RNA) where: Base-Base interactions energy: -572.247 where: short stacking energy: -287.511 Base-Backbone interact. energy: -1.254 local terms energy: -322.260826 where: bonds (distance) C4'-P energy: -59.671 bonds (distance) P-C4' energy: -61.510 flat angles C4'-P-C4' energy: -68.937 flat angles P-C4'-P energy: -41.669 tors. eta vs tors. theta energy: -90.474 Dist. restrs. and SS energy: -144.000 (S_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: 311 Temperature: 1.000000 Total energy: -1010.532514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.532514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.132514 (E_RNA) where: Base-Base interactions energy: -582.955 where: short stacking energy: -265.596 Base-Backbone interact. energy: -0.782 local terms energy: -286.395797 where: bonds (distance) C4'-P energy: -54.539 bonds (distance) P-C4' energy: -58.672 flat angles C4'-P-C4' energy: -56.121 flat angles P-C4'-P energy: -41.782 tors. eta vs tors. theta energy: -75.283 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -976.821634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.821634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.421634 (E_RNA) where: Base-Base interactions energy: -560.257 where: short stacking energy: -243.123 Base-Backbone interact. energy: -1.144 local terms energy: -275.020975 where: bonds (distance) C4'-P energy: -54.343 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -65.562 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -69.768 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -895.615089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.615089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.615089 (E_RNA) where: Base-Base interactions energy: -504.321 where: short stacking energy: -224.750 Base-Backbone interact. energy: -1.544 local terms energy: -254.749489 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -58.537 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -44.068 tors. eta vs tors. theta energy: -61.015 Dist. restrs. and SS energy: -135.000 (S_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: 311 Temperature: 1.150000 Total energy: -878.461594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.461594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.061594 (E_RNA) where: Base-Base interactions energy: -489.519 where: short stacking energy: -205.352 Base-Backbone interact. energy: -0.520 local terms energy: -248.022092 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -54.784 flat angles P-C4'-P energy: -43.224 tors. eta vs tors. theta energy: -54.277 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -863.996471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.996471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.396471 (E_RNA) where: Base-Base interactions energy: -487.376 where: short stacking energy: -219.641 Base-Backbone interact. energy: 1.835 local terms energy: -239.855874 where: bonds (distance) C4'-P energy: -60.299 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -40.095 tors. eta vs tors. theta energy: -60.431 Dist. restrs. and SS energy: -138.600 (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: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -839.208474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.208474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.008474 (E_RNA) where: Base-Base interactions energy: -464.489 where: short stacking energy: -204.243 Base-Backbone interact. energy: -1.946 local terms energy: -239.573050 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -38.116 tors. eta vs tors. theta energy: -54.192 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -789.130444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.130444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.130444 (E_RNA) where: Base-Base interactions energy: -424.181 where: short stacking energy: -162.091 Base-Backbone interact. energy: -1.001 local terms energy: -219.949051 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -62.163 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -41.038 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -766.468637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.468637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.668637 (E_RNA) where: Base-Base interactions energy: -425.188 where: short stacking energy: -176.365 Base-Backbone interact. energy: 2.548 local terms energy: -207.029115 where: bonds (distance) C4'-P energy: -51.706 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1069.922982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.922982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.922982 (E_RNA) where: Base-Base interactions energy: -617.235 where: short stacking energy: -281.410 Base-Backbone interact. energy: -0.419 local terms energy: -308.269505 where: bonds (distance) C4'-P energy: -53.551 bonds (distance) P-C4' energy: -67.812 flat angles C4'-P-C4' energy: -62.955 flat angles P-C4'-P energy: -47.356 tors. eta vs tors. theta energy: -76.596 Dist. restrs. and SS energy: -144.000 (S_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: 312 Temperature: 0.950000 Total energy: -1030.479076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.479076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.279076 (E_RNA) where: Base-Base interactions energy: -572.548 where: short stacking energy: -250.686 Base-Backbone interact. energy: -1.928 local terms energy: -313.803077 where: bonds (distance) C4'-P energy: -58.544 bonds (distance) P-C4' energy: -58.704 flat angles C4'-P-C4' energy: -65.669 flat angles P-C4'-P energy: -47.403 tors. eta vs tors. theta energy: -83.482 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1003.955588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.955588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.355588 (E_RNA) where: Base-Base interactions energy: -577.029 where: short stacking energy: -243.160 Base-Backbone interact. energy: -1.033 local terms energy: -287.293521 where: bonds (distance) C4'-P energy: -58.092 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -68.111 flat angles P-C4'-P energy: -39.650 tors. eta vs tors. theta energy: -73.641 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -975.722861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.722861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.322861 (E_RNA) where: Base-Base interactions energy: -553.465 where: short stacking energy: -242.978 Base-Backbone interact. energy: -0.062 local terms energy: -281.795481 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -59.707 flat angles C4'-P-C4' energy: -62.101 flat angles P-C4'-P energy: -42.291 tors. eta vs tors. theta energy: -76.167 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -922.817205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.817205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.817205 (E_RNA) where: Base-Base interactions energy: -510.010 where: short stacking energy: -228.373 Base-Backbone interact. energy: -1.654 local terms energy: -267.153349 where: bonds (distance) C4'-P energy: -55.265 bonds (distance) P-C4' energy: -56.779 flat angles C4'-P-C4' energy: -49.523 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -67.873 Dist. restrs. and SS energy: -144.000 (S_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: -865.046575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.046575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.046575 (E_RNA) where: Base-Base interactions energy: -489.926 where: short stacking energy: -206.061 Base-Backbone interact. energy: -0.530 local terms energy: -230.591263 where: bonds (distance) C4'-P energy: -54.325 bonds (distance) P-C4' energy: -50.168 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -55.183 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -883.250064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.250064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.050064 (E_RNA) where: Base-Base interactions energy: -499.291 where: short stacking energy: -200.498 Base-Backbone interact. energy: -0.202 local terms energy: -241.557260 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -53.054 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -60.119 Dist. restrs. and SS energy: -142.200 (S_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: 312 Temperature: 1.250000 Total energy: -815.599511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.599511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.399511 (E_RNA) where: Base-Base interactions energy: -440.328 where: short stacking energy: -194.753 Base-Backbone interact. energy: 1.266 local terms energy: -234.337165 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -57.737 flat angles C4'-P-C4' energy: -53.705 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -776.069283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.069283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.069283 (E_RNA) where: Base-Base interactions energy: -430.344 where: short stacking energy: -179.115 Base-Backbone interact. energy: -0.936 local terms energy: -209.789187 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -50.798 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -42.547 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -748.742266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.742266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.742266 (E_RNA) where: Base-Base interactions energy: -401.599 where: short stacking energy: -172.409 Base-Backbone interact. energy: 0.774 local terms energy: -203.916811 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -48.674 flat angles C4'-P-C4' energy: -39.841 flat angles P-C4'-P energy: -44.222 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1080.193275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.193275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.793275 (E_RNA) where: Base-Base interactions energy: -626.937 where: short stacking energy: -279.174 Base-Backbone interact. energy: -1.574 local terms energy: -311.282581 where: bonds (distance) C4'-P energy: -64.123 bonds (distance) P-C4' energy: -60.361 flat angles C4'-P-C4' energy: -63.078 flat angles P-C4'-P energy: -44.029 tors. eta vs tors. theta energy: -79.692 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1029.389985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.389985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.989985 (E_RNA) where: Base-Base interactions energy: -597.938 where: short stacking energy: -268.627 Base-Backbone interact. energy: 0.817 local terms energy: -291.868909 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -61.216 flat angles C4'-P-C4' energy: -61.048 flat angles P-C4'-P energy: -41.554 tors. eta vs tors. theta energy: -81.816 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1030.052142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.052142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.652142 (E_RNA) where: Base-Base interactions energy: -594.801 where: short stacking energy: -278.360 Base-Backbone interact. energy: 1.277 local terms energy: -296.128830 where: bonds (distance) C4'-P energy: -54.525 bonds (distance) P-C4' energy: -54.383 flat angles C4'-P-C4' energy: -65.224 flat angles P-C4'-P energy: -43.353 tors. eta vs tors. theta energy: -78.645 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1005.232771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.232771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.832771 (E_RNA) where: Base-Base interactions energy: -592.063 where: short stacking energy: -262.231 Base-Backbone interact. energy: -0.869 local terms energy: -271.900415 where: bonds (distance) C4'-P energy: -52.347 bonds (distance) P-C4' energy: -53.776 flat angles C4'-P-C4' energy: -58.486 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -69.101 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -917.789334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.789334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.189334 (E_RNA) where: Base-Base interactions energy: -512.659 where: short stacking energy: -242.654 Base-Backbone interact. energy: -1.269 local terms energy: -265.260791 where: bonds (distance) C4'-P energy: -53.269 bonds (distance) P-C4' energy: -55.340 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -70.735 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -886.644616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.644616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.644616 (E_RNA) where: Base-Base interactions energy: -508.200 where: short stacking energy: -206.880 Base-Backbone interact. energy: -1.520 local terms energy: -232.924452 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -59.241 flat angles C4'-P-C4' energy: -51.017 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -857.165602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.165602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.565602 (E_RNA) where: Base-Base interactions energy: -470.528 where: short stacking energy: -203.377 Base-Backbone interact. energy: -0.538 local terms energy: -247.499725 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -52.997 flat angles C4'-P-C4' energy: -55.866 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -61.087 Dist. restrs. and SS energy: -138.600 (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: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -792.138014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.138014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.738014 (E_RNA) where: Base-Base interactions energy: -410.520 where: short stacking energy: -185.119 Base-Backbone interact. energy: -0.241 local terms energy: -240.977574 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -59.524 flat angles C4'-P-C4' energy: -42.792 flat angles P-C4'-P energy: -40.609 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -777.425137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.425137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.825137 (E_RNA) where: Base-Base interactions energy: -424.132 where: short stacking energy: -177.246 Base-Backbone interact. energy: -1.416 local terms energy: -213.277453 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -53.060 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -41.510 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -727.896464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.896464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.696464 (E_RNA) where: Base-Base interactions energy: -410.607 where: short stacking energy: -160.596 Base-Backbone interact. energy: -0.403 local terms energy: -183.686897 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1057.548658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.548658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.148658 (E_RNA) where: Base-Base interactions energy: -617.938 where: short stacking energy: -272.297 Base-Backbone interact. energy: 0.930 local terms energy: -300.141322 where: bonds (distance) C4'-P energy: -53.967 bonds (distance) P-C4' energy: -50.932 flat angles C4'-P-C4' energy: -70.719 flat angles P-C4'-P energy: -43.495 tors. eta vs tors. theta energy: -81.028 Dist. restrs. and SS energy: -140.400 (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: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1077.496905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.496905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.496905 (E_RNA) where: Base-Base interactions energy: -635.460 where: short stacking energy: -282.852 Base-Backbone interact. energy: -0.312 local terms energy: -297.724598 where: bonds (distance) C4'-P energy: -50.807 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -64.770 flat angles P-C4'-P energy: -46.585 tors. eta vs tors. theta energy: -87.805 Dist. restrs. and SS energy: -144.000 (S_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: 314 Temperature: 1.000000 Total energy: -1049.600442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.600442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.400442 (E_RNA) where: Base-Base interactions energy: -600.579 where: short stacking energy: -263.754 Base-Backbone interact. energy: -1.697 local terms energy: -305.124516 where: bonds (distance) C4'-P energy: -56.081 bonds (distance) P-C4' energy: -58.391 flat angles C4'-P-C4' energy: -65.148 flat angles P-C4'-P energy: -43.907 tors. eta vs tors. theta energy: -81.598 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -965.023816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.023816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.023816 (E_RNA) where: Base-Base interactions energy: -560.252 where: short stacking energy: -245.293 Base-Backbone interact. energy: -1.501 local terms energy: -259.270795 where: bonds (distance) C4'-P energy: -54.195 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -62.122 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -62.261 Dist. restrs. and SS energy: -144.000 (S_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: 314 Temperature: 1.100000 Total energy: -912.887620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.887620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.687620 (E_RNA) where: Base-Base interactions energy: -510.642 where: short stacking energy: -222.786 Base-Backbone interact. energy: -0.813 local terms energy: -259.232208 where: bonds (distance) C4'-P energy: -55.604 bonds (distance) P-C4' energy: -56.567 flat angles C4'-P-C4' energy: -53.086 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -59.599 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -820.065125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.065125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.465125 (E_RNA) where: Base-Base interactions energy: -432.124 where: short stacking energy: -176.598 Base-Backbone interact. energy: -1.816 local terms energy: -247.525144 where: bonds (distance) C4'-P energy: -54.928 bonds (distance) P-C4' energy: -53.701 flat angles C4'-P-C4' energy: -51.824 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -52.196 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -870.994478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.994478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.394478 (E_RNA) where: Base-Base interactions energy: -490.290 where: short stacking energy: -214.797 Base-Backbone interact. energy: -0.684 local terms energy: -241.419970 where: bonds (distance) C4'-P energy: -49.734 bonds (distance) P-C4' energy: -54.609 flat angles C4'-P-C4' energy: -55.789 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -59.960 Dist. restrs. and SS energy: -138.600 (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: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -838.241636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.241636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.841636 (E_RNA) where: Base-Base interactions energy: -474.810 where: short stacking energy: -188.471 Base-Backbone interact. energy: -0.460 local terms energy: -222.571656 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -54.050 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -777.986621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.986621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.186621 (E_RNA) where: Base-Base interactions energy: -422.203 where: short stacking energy: -178.941 Base-Backbone interact. energy: 1.821 local terms energy: -220.804596 where: bonds (distance) C4'-P energy: -48.246 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -50.724 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -42.335 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -729.745049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.745049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.745049 (E_RNA) where: Base-Base interactions energy: -373.646 where: short stacking energy: -147.966 Base-Backbone interact. energy: -1.535 local terms energy: -219.564301 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -54.388 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -33.371 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -1052.828556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.828556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.828556 (E_RNA) where: Base-Base interactions energy: -601.064 where: short stacking energy: -268.386 Base-Backbone interact. energy: -0.503 local terms energy: -307.260967 where: bonds (distance) C4'-P energy: -49.817 bonds (distance) P-C4' energy: -61.636 flat angles C4'-P-C4' energy: -66.934 flat angles P-C4'-P energy: -50.199 tors. eta vs tors. theta energy: -78.676 Dist. restrs. and SS energy: -144.000 (S_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: 315 Temperature: 0.950000 Total energy: -1050.753866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.753866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.553866 (E_RNA) where: Base-Base interactions energy: -625.371 where: short stacking energy: -278.397 Base-Backbone interact. energy: -1.590 local terms energy: -281.592070 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -52.848 flat angles C4'-P-C4' energy: -65.618 flat angles P-C4'-P energy: -43.196 tors. eta vs tors. theta energy: -72.318 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1033.594315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.594315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.194315 (E_RNA) where: Base-Base interactions energy: -593.150 where: short stacking energy: -261.107 Base-Backbone interact. energy: -0.671 local terms energy: -299.373078 where: bonds (distance) C4'-P energy: -54.175 bonds (distance) P-C4' energy: -58.302 flat angles C4'-P-C4' energy: -63.384 flat angles P-C4'-P energy: -45.160 tors. eta vs tors. theta energy: -78.353 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -987.138994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.138994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.138994 (E_RNA) where: Base-Base interactions energy: -576.453 where: short stacking energy: -259.066 Base-Backbone interact. energy: -1.024 local terms energy: -265.661650 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -56.263 flat angles C4'-P-C4' energy: -57.443 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -74.261 Dist. restrs. and SS energy: -144.000 (S_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: 315 Temperature: 1.100000 Total energy: -925.160486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.160486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.760486 (E_RNA) where: Base-Base interactions energy: -529.572 where: short stacking energy: -212.604 Base-Backbone interact. energy: -0.934 local terms energy: -254.254809 where: bonds (distance) C4'-P energy: -48.886 bonds (distance) P-C4' energy: -61.788 flat angles C4'-P-C4' energy: -54.146 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -55.384 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -879.259007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.259007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.259007 (E_RNA) where: Base-Base interactions energy: -494.173 where: short stacking energy: -220.111 Base-Backbone interact. energy: -0.504 local terms energy: -249.581457 where: bonds (distance) C4'-P energy: -49.617 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -55.901 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -58.768 Dist. restrs. and SS energy: -135.000 (S_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: 315 Temperature: 1.200000 Total energy: -839.393658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.393658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.393658 (E_RNA) where: Base-Base interactions energy: -474.018 where: short stacking energy: -189.684 Base-Backbone interact. energy: 0.389 local terms energy: -221.764705 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -50.291 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: -144.000 (S_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: 315 Temperature: 1.250000 Total energy: -845.891560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.891560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.091559 (E_RNA) where: Base-Base interactions energy: -464.339 where: short stacking energy: -197.023 Base-Backbone interact. energy: -0.464 local terms energy: -244.288955 where: bonds (distance) C4'-P energy: -51.102 bonds (distance) P-C4' energy: -56.523 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -56.421 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -770.657658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.657658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.057658 (E_RNA) where: Base-Base interactions energy: -410.001 where: short stacking energy: -171.312 Base-Backbone interact. energy: -0.982 local terms energy: -221.074590 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -53.278 flat angles C4'-P-C4' energy: -50.860 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -751.955519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.955519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.555519 (E_RNA) where: Base-Base interactions energy: -418.016 where: short stacking energy: -171.362 Base-Backbone interact. energy: -1.010 local terms energy: -192.529754 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -63.587 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1045.032075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.032075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.032075 (E_RNA) where: Base-Base interactions energy: -589.802 where: short stacking energy: -271.901 Base-Backbone interact. energy: 0.339 local terms energy: -311.569856 where: bonds (distance) C4'-P energy: -54.931 bonds (distance) P-C4' energy: -57.163 flat angles C4'-P-C4' energy: -64.462 flat angles P-C4'-P energy: -52.546 tors. eta vs tors. theta energy: -82.468 Dist. restrs. and SS energy: -144.000 (S_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: 316 Temperature: 0.950000 Total energy: -1046.691013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.691013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.691013 (E_RNA) where: Base-Base interactions energy: -606.886 where: short stacking energy: -267.429 Base-Backbone interact. energy: -1.021 local terms energy: -294.783574 where: bonds (distance) C4'-P energy: -60.191 bonds (distance) P-C4' energy: -58.958 flat angles C4'-P-C4' energy: -57.465 flat angles P-C4'-P energy: -39.639 tors. eta vs tors. theta energy: -78.531 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1031.523054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.523054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.523054 (E_RNA) where: Base-Base interactions energy: -589.926 where: short stacking energy: -259.632 Base-Backbone interact. energy: -1.404 local terms energy: -296.192807 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -59.983 flat angles C4'-P-C4' energy: -63.043 flat angles P-C4'-P energy: -46.249 tors. eta vs tors. theta energy: -81.655 Dist. restrs. and SS energy: -144.000 (S_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: 316 Temperature: 1.050000 Total energy: -985.743295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.743295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.543295 (E_RNA) where: Base-Base interactions energy: -569.474 where: short stacking energy: -251.655 Base-Backbone interact. energy: -0.978 local terms energy: -273.091021 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -53.984 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -48.355 tors. eta vs tors. theta energy: -71.716 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -918.478666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.478666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.078666 (E_RNA) where: Base-Base interactions energy: -501.274 where: short stacking energy: -231.659 Base-Backbone interact. energy: -1.015 local terms energy: -275.789137 where: bonds (distance) C4'-P energy: -49.901 bonds (distance) P-C4' energy: -58.363 flat angles C4'-P-C4' energy: -52.586 flat angles P-C4'-P energy: -40.315 tors. eta vs tors. theta energy: -74.624 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -914.691870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.691870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.491870 (E_RNA) where: Base-Base interactions energy: -499.580 where: short stacking energy: -226.852 Base-Backbone interact. energy: -0.942 local terms energy: -271.969212 where: bonds (distance) C4'-P energy: -53.480 bonds (distance) P-C4' energy: -50.086 flat angles C4'-P-C4' energy: -60.818 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -70.338 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -831.601995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.601995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.401995 (E_RNA) where: Base-Base interactions energy: -452.129 where: short stacking energy: -187.800 Base-Backbone interact. energy: -1.225 local terms energy: -236.047822 where: bonds (distance) C4'-P energy: -50.143 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -58.479 flat angles P-C4'-P energy: -37.903 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: -142.200 (S_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: 316 Temperature: 1.250000 Total energy: -799.153708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.153708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.753708 (E_RNA) where: Base-Base interactions energy: -433.434 where: short stacking energy: -175.576 Base-Backbone interact. energy: -1.285 local terms energy: -224.034813 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -49.632 flat angles C4'-P-C4' energy: -50.817 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -44.407 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -774.610699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.610699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.210699 (E_RNA) where: Base-Base interactions energy: -428.785 where: short stacking energy: -187.443 Base-Backbone interact. energy: 0.194 local terms energy: -205.619579 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -50.632 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -53.976 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -756.569905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.569905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.969905 (E_RNA) where: Base-Base interactions energy: -403.920 where: short stacking energy: -160.100 Base-Backbone interact. energy: 0.105 local terms energy: -214.154631 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -48.862 flat angles P-C4'-P energy: -40.833 tors. eta vs tors. theta energy: -30.110 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1042.731811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.731811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.731811 (E_RNA) where: Base-Base interactions energy: -593.065 where: short stacking energy: -257.838 Base-Backbone interact. energy: -0.236 local terms energy: -305.431323 where: bonds (distance) C4'-P energy: -55.587 bonds (distance) P-C4' energy: -62.268 flat angles C4'-P-C4' energy: -67.269 flat angles P-C4'-P energy: -46.050 tors. eta vs tors. theta energy: -74.257 Dist. restrs. and SS energy: -144.000 (S_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: 317 Temperature: 0.950000 Total energy: -1059.783564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.783564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.783564 (E_RNA) where: Base-Base interactions energy: -612.817 where: short stacking energy: -269.054 Base-Backbone interact. energy: -0.828 local terms energy: -302.138679 where: bonds (distance) C4'-P energy: -54.182 bonds (distance) P-C4' energy: -59.030 flat angles C4'-P-C4' energy: -63.648 flat angles P-C4'-P energy: -40.783 tors. eta vs tors. theta energy: -84.496 Dist. restrs. and SS energy: -144.000 (S_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: 317 Temperature: 1.000000 Total energy: -1038.528186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.528186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.328186 (E_RNA) where: Base-Base interactions energy: -610.557 where: short stacking energy: -266.476 Base-Backbone interact. energy: 0.418 local terms energy: -286.188873 where: bonds (distance) C4'-P energy: -48.884 bonds (distance) P-C4' energy: -55.970 flat angles C4'-P-C4' energy: -63.103 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -81.112 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -982.406511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.406511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.206511 (E_RNA) where: Base-Base interactions energy: -560.818 where: short stacking energy: -253.583 Base-Backbone interact. energy: -1.609 local terms energy: -277.779189 where: bonds (distance) C4'-P energy: -54.487 bonds (distance) P-C4' energy: -55.248 flat angles C4'-P-C4' energy: -59.834 flat angles P-C4'-P energy: -41.311 tors. eta vs tors. theta energy: -66.898 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -937.872459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.872459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.272459 (E_RNA) where: Base-Base interactions energy: -530.479 where: short stacking energy: -237.792 Base-Backbone interact. energy: -0.209 local terms energy: -268.584883 where: bonds (distance) C4'-P energy: -58.257 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -62.618 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -66.805 Dist. restrs. and SS energy: -138.600 (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: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -899.844352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.844352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.844352 (E_RNA) where: Base-Base interactions energy: -512.743 where: short stacking energy: -224.067 Base-Backbone interact. energy: 2.012 local terms energy: -245.113673 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -44.052 tors. eta vs tors. theta energy: -58.799 Dist. restrs. and SS energy: -144.000 (S_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: 317 Temperature: 1.200000 Total energy: -862.874537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.874537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.274537 (E_RNA) where: Base-Base interactions energy: -474.918 where: short stacking energy: -207.240 Base-Backbone interact. energy: -0.550 local terms energy: -248.806991 where: bonds (distance) C4'-P energy: -51.767 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -62.245 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -59.284 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -787.897416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.897416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.897416 (E_RNA) where: Base-Base interactions energy: -435.567 where: short stacking energy: -177.005 Base-Backbone interact. energy: 1.156 local terms energy: -209.486362 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -53.744 flat angles C4'-P-C4' energy: -50.393 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: -144.000 (S_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: 317 Temperature: 1.300000 Total energy: -759.474501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.474501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.074501 (E_RNA) where: Base-Base interactions energy: -411.365 where: short stacking energy: -175.247 Base-Backbone interact. energy: 1.967 local terms energy: -209.675964 where: bonds (distance) C4'-P energy: -50.004 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -42.988 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -760.382984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.382984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.782984 (E_RNA) where: Base-Base interactions energy: -404.236 where: short stacking energy: -173.638 Base-Backbone interact. energy: -2.124 local terms energy: -215.423122 where: bonds (distance) C4'-P energy: -55.895 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -51.616 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1061.658827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.658827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.658827 (E_RNA) where: Base-Base interactions energy: -618.677 where: short stacking energy: -284.737 Base-Backbone interact. energy: -0.955 local terms energy: -298.026209 where: bonds (distance) C4'-P energy: -47.948 bonds (distance) P-C4' energy: -53.075 flat angles C4'-P-C4' energy: -70.917 flat angles P-C4'-P energy: -43.914 tors. eta vs tors. theta energy: -82.171 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -1043.781186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.781186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.781186 (E_RNA) where: Base-Base interactions energy: -597.086 where: short stacking energy: -270.936 Base-Backbone interact. energy: 2.590 local terms energy: -305.285978 where: bonds (distance) C4'-P energy: -57.730 bonds (distance) P-C4' energy: -61.006 flat angles C4'-P-C4' energy: -64.224 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -84.782 Dist. restrs. and SS energy: -144.000 (S_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: 318 Temperature: 1.000000 Total energy: -1014.162304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.162304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.962304 (E_RNA) where: Base-Base interactions energy: -593.309 where: short stacking energy: -257.428 Base-Backbone interact. energy: 0.092 local terms energy: -278.745001 where: bonds (distance) C4'-P energy: -56.235 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -61.259 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -76.728 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -989.340016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.340016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.340016 (E_RNA) where: Base-Base interactions energy: -564.532 where: short stacking energy: -249.568 Base-Backbone interact. energy: -0.747 local terms energy: -280.060954 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -56.185 flat angles C4'-P-C4' energy: -57.028 flat angles P-C4'-P energy: -44.156 tors. eta vs tors. theta energy: -74.584 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -931.622839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.622839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.222839 (E_RNA) where: Base-Base interactions energy: -525.667 where: short stacking energy: -233.170 Base-Backbone interact. energy: -1.668 local terms energy: -263.887877 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -55.858 flat angles C4'-P-C4' energy: -62.294 flat angles P-C4'-P energy: -38.336 tors. eta vs tors. theta energy: -66.632 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -854.067003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.067003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.067003 (E_RNA) where: Base-Base interactions energy: -471.275 where: short stacking energy: -196.009 Base-Backbone interact. energy: -1.189 local terms energy: -237.602245 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -57.924 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -37.001 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: -144.000 (S_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: 318 Temperature: 1.200000 Total energy: -868.944235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.944235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.944235 (E_RNA) where: Base-Base interactions energy: -500.202 where: short stacking energy: -225.672 Base-Backbone interact. energy: 1.040 local terms energy: -225.782426 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -56.023 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -61.248 Dist. restrs. and SS energy: -144.000 (S_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: 318 Temperature: 1.250000 Total energy: -803.061760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.061760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.661760 (E_RNA) where: Base-Base interactions energy: -439.701 where: short stacking energy: -194.274 Base-Backbone interact. energy: -1.922 local terms energy: -221.038678 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -56.715 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -770.715352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.715352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.915352 (E_RNA) where: Base-Base interactions energy: -423.112 where: short stacking energy: -177.930 Base-Backbone interact. energy: -1.917 local terms energy: -208.886141 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -52.310 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -745.451259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.451259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.651259 (E_RNA) where: Base-Base interactions energy: -396.615 where: short stacking energy: -147.010 Base-Backbone interact. energy: -1.181 local terms energy: -210.855225 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -36.484 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1073.532552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.532552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.332552 (E_RNA) where: Base-Base interactions energy: -607.633 where: short stacking energy: -263.911 Base-Backbone interact. energy: -0.528 local terms energy: -323.171427 where: bonds (distance) C4'-P energy: -67.245 bonds (distance) P-C4' energy: -52.412 flat angles C4'-P-C4' energy: -66.453 flat angles P-C4'-P energy: -49.342 tors. eta vs tors. theta energy: -87.719 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1028.566028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.566028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.366028 (E_RNA) where: Base-Base interactions energy: -580.803 where: short stacking energy: -269.312 Base-Backbone interact. energy: 0.400 local terms energy: -305.962784 where: bonds (distance) C4'-P energy: -54.284 bonds (distance) P-C4' energy: -55.636 flat angles C4'-P-C4' energy: -60.314 flat angles P-C4'-P energy: -48.964 tors. eta vs tors. theta energy: -86.764 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1043.103542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.103542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.103542 (E_RNA) where: Base-Base interactions energy: -611.846 where: short stacking energy: -256.001 Base-Backbone interact. energy: -1.127 local terms energy: -286.131148 where: bonds (distance) C4'-P energy: -59.741 bonds (distance) P-C4' energy: -52.337 flat angles C4'-P-C4' energy: -61.508 flat angles P-C4'-P energy: -39.029 tors. eta vs tors. theta energy: -73.517 Dist. restrs. and SS energy: -144.000 (S_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: 319 Temperature: 1.050000 Total energy: -990.751853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.751853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.751853 (E_RNA) where: Base-Base interactions energy: -567.055 where: short stacking energy: -240.577 Base-Backbone interact. energy: 1.487 local terms energy: -281.183731 where: bonds (distance) C4'-P energy: -59.885 bonds (distance) P-C4' energy: -52.730 flat angles C4'-P-C4' energy: -55.795 flat angles P-C4'-P energy: -43.273 tors. eta vs tors. theta energy: -69.501 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -910.704537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.704537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.504537 (E_RNA) where: Base-Base interactions energy: -515.304 where: short stacking energy: -205.413 Base-Backbone interact. energy: -2.671 local terms energy: -250.529734 where: bonds (distance) C4'-P energy: -47.750 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -53.491 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -64.244 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -899.091553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.091553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.691553 (E_RNA) where: Base-Base interactions energy: -488.724 where: short stacking energy: -217.769 Base-Backbone interact. energy: -0.361 local terms energy: -269.605869 where: bonds (distance) C4'-P energy: -53.051 bonds (distance) P-C4' energy: -54.065 flat angles C4'-P-C4' energy: -56.800 flat angles P-C4'-P energy: -41.593 tors. eta vs tors. theta energy: -64.097 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -850.784249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.784249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.184249 (E_RNA) where: Base-Base interactions energy: -482.694 where: short stacking energy: -220.982 Base-Backbone interact. energy: -1.353 local terms energy: -228.137135 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -56.650 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -822.274864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.274864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.674864 (E_RNA) where: Base-Base interactions energy: -456.461 where: short stacking energy: -211.734 Base-Backbone interact. energy: 1.037 local terms energy: -228.250582 where: bonds (distance) C4'-P energy: -51.851 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -51.875 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -58.393 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -835.407436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.407436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.407436 (E_RNA) where: Base-Base interactions energy: -459.606 where: short stacking energy: -198.743 Base-Backbone interact. energy: 3.272 local terms energy: -235.073317 where: bonds (distance) C4'-P energy: -50.028 bonds (distance) P-C4' energy: -51.109 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -56.358 Dist. restrs. and SS energy: -144.000 (S_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: 319 Temperature: 1.350000 Total energy: -758.237949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.237949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.837949 (E_RNA) where: Base-Base interactions energy: -419.953 where: short stacking energy: -173.588 Base-Backbone interact. energy: -0.974 local terms energy: -196.911393 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -47.522 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -33.745 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1068.639407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.639407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.639407 (E_RNA) where: Base-Base interactions energy: -609.115 where: short stacking energy: -289.360 Base-Backbone interact. energy: -0.087 local terms energy: -315.437555 where: bonds (distance) C4'-P energy: -61.177 bonds (distance) P-C4' energy: -56.093 flat angles C4'-P-C4' energy: -65.130 flat angles P-C4'-P energy: -43.745 tors. eta vs tors. theta energy: -89.293 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1025.888711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.888711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.688711 (E_RNA) where: Base-Base interactions energy: -599.945 where: short stacking energy: -268.170 Base-Backbone interact. energy: -0.255 local terms energy: -283.488519 where: bonds (distance) C4'-P energy: -52.778 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -59.053 flat angles P-C4'-P energy: -45.830 tors. eta vs tors. theta energy: -77.556 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1032.949112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.949112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.949112 (E_RNA) where: Base-Base interactions energy: -607.006 where: short stacking energy: -263.710 Base-Backbone interact. energy: -1.110 local terms energy: -280.832608 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -53.937 flat angles C4'-P-C4' energy: -60.634 flat angles P-C4'-P energy: -36.762 tors. eta vs tors. theta energy: -83.510 Dist. restrs. and SS energy: -144.000 (S_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: 320 Temperature: 1.050000 Total energy: -986.976285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.976285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.776285 (E_RNA) where: Base-Base interactions energy: -562.271 where: short stacking energy: -227.615 Base-Backbone interact. energy: -1.228 local terms energy: -281.277362 where: bonds (distance) C4'-P energy: -58.758 bonds (distance) P-C4' energy: -48.548 flat angles C4'-P-C4' energy: -60.394 flat angles P-C4'-P energy: -42.447 tors. eta vs tors. theta energy: -71.131 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -901.301218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.301218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.301218 (E_RNA) where: Base-Base interactions energy: -504.517 where: short stacking energy: -226.845 Base-Backbone interact. energy: -1.001 local terms energy: -260.783811 where: bonds (distance) C4'-P energy: -51.115 bonds (distance) P-C4' energy: -54.831 flat angles C4'-P-C4' energy: -59.742 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -61.057 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -880.637088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.637088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.437088 (E_RNA) where: Base-Base interactions energy: -490.996 where: short stacking energy: -213.616 Base-Backbone interact. energy: -1.671 local terms energy: -245.769624 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -49.985 flat angles C4'-P-C4' energy: -58.740 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -53.225 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -819.650454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.650454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.250454 (E_RNA) where: Base-Base interactions energy: -429.059 where: short stacking energy: -185.358 Base-Backbone interact. energy: -0.399 local terms energy: -249.792515 where: bonds (distance) C4'-P energy: -54.294 bonds (distance) P-C4' energy: -52.768 flat angles C4'-P-C4' energy: -54.331 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -60.610 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -820.605512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.605512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.605512 (E_RNA) where: Base-Base interactions energy: -455.350 where: short stacking energy: -201.957 Base-Backbone interact. energy: -1.370 local terms energy: -219.885933 where: bonds (distance) C4'-P energy: -44.692 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -53.144 flat angles P-C4'-P energy: -40.856 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: -144.000 (S_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: 320 Temperature: 1.300000 Total energy: -772.943064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.943064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.543064 (E_RNA) where: Base-Base interactions energy: -410.483 where: short stacking energy: -172.064 Base-Backbone interact. energy: -1.220 local terms energy: -220.839605 where: bonds (distance) C4'-P energy: -51.913 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -47.582 flat angles P-C4'-P energy: -36.354 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -750.559434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.559434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.959434 (E_RNA) where: Base-Base interactions energy: -392.633 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.661 local terms energy: -218.665439 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -51.162 flat angles C4'-P-C4' energy: -48.803 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -41.497 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1064.366744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.366744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.366744 (E_RNA) where: Base-Base interactions energy: -601.236 where: short stacking energy: -270.856 Base-Backbone interact. energy: -0.408 local terms energy: -318.723164 where: bonds (distance) C4'-P energy: -58.064 bonds (distance) P-C4' energy: -62.226 flat angles C4'-P-C4' energy: -66.816 flat angles P-C4'-P energy: -46.150 tors. eta vs tors. theta energy: -85.467 Dist. restrs. and SS energy: -144.000 (S_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: 321 Temperature: 0.950000 Total energy: -1057.354763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.354763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.354763 (E_RNA) where: Base-Base interactions energy: -626.282 where: short stacking energy: -271.247 Base-Backbone interact. energy: -1.082 local terms energy: -285.990902 where: bonds (distance) C4'-P energy: -58.120 bonds (distance) P-C4' energy: -49.558 flat angles C4'-P-C4' energy: -62.304 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -78.503 Dist. restrs. and SS energy: -144.000 (S_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: 321 Temperature: 1.000000 Total energy: -1016.525186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.525186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.325186 (E_RNA) where: Base-Base interactions energy: -578.823 where: short stacking energy: -276.465 Base-Backbone interact. energy: -1.033 local terms energy: -294.469341 where: bonds (distance) C4'-P energy: -53.154 bonds (distance) P-C4' energy: -54.911 flat angles C4'-P-C4' energy: -63.561 flat angles P-C4'-P energy: -39.524 tors. eta vs tors. theta energy: -83.318 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -995.094633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.094633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.694633 (E_RNA) where: Base-Base interactions energy: -566.353 where: short stacking energy: -242.766 Base-Backbone interact. energy: -1.335 local terms energy: -287.007108 where: bonds (distance) C4'-P energy: -59.118 bonds (distance) P-C4' energy: -61.554 flat angles C4'-P-C4' energy: -62.165 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -78.960 Dist. restrs. and SS energy: -140.400 (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: 321 Temperature: 1.100000 Total energy: -928.464423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.464423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.264423 (E_RNA) where: Base-Base interactions energy: -519.431 where: short stacking energy: -232.737 Base-Backbone interact. energy: -0.157 local terms energy: -266.676143 where: bonds (distance) C4'-P energy: -54.735 bonds (distance) P-C4' energy: -59.303 flat angles C4'-P-C4' energy: -58.609 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -66.612 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -884.208330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.208330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.008330 (E_RNA) where: Base-Base interactions energy: -500.399 where: short stacking energy: -208.574 Base-Backbone interact. energy: -0.976 local terms energy: -240.632985 where: bonds (distance) C4'-P energy: -47.917 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -55.542 flat angles P-C4'-P energy: -38.387 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -866.909477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.909477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.109477 (E_RNA) where: Base-Base interactions energy: -486.917 where: short stacking energy: -202.994 Base-Backbone interact. energy: -1.285 local terms energy: -241.907536 where: bonds (distance) C4'-P energy: -47.765 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -55.893 flat angles P-C4'-P energy: -40.165 tors. eta vs tors. theta energy: -56.370 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -771.700992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.700992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.500992 (E_RNA) where: Base-Base interactions energy: -420.826 where: short stacking energy: -184.872 Base-Backbone interact. energy: -0.724 local terms energy: -207.950490 where: bonds (distance) C4'-P energy: -51.908 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -770.885670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.885670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.285670 (E_RNA) where: Base-Base interactions energy: -422.459 where: short stacking energy: -161.129 Base-Backbone interact. energy: -1.098 local terms energy: -208.728589 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -55.774 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -43.907 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -789.326353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.326353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.126353 (E_RNA) where: Base-Base interactions energy: -424.661 where: short stacking energy: -167.116 Base-Backbone interact. energy: -1.393 local terms energy: -221.071488 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -50.077 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1087.686102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.686102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.486102 (E_RNA) where: Base-Base interactions energy: -618.374 where: short stacking energy: -288.061 Base-Backbone interact. energy: -0.525 local terms energy: -326.586626 where: bonds (distance) C4'-P energy: -58.190 bonds (distance) P-C4' energy: -63.847 flat angles C4'-P-C4' energy: -67.798 flat angles P-C4'-P energy: -47.281 tors. eta vs tors. theta energy: -89.471 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1047.091892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.091892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.091892 (E_RNA) where: Base-Base interactions energy: -606.112 where: short stacking energy: -268.688 Base-Backbone interact. energy: -0.173 local terms energy: -296.807034 where: bonds (distance) C4'-P energy: -54.923 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -65.982 flat angles P-C4'-P energy: -39.562 tors. eta vs tors. theta energy: -82.590 Dist. restrs. and SS energy: -144.000 (S_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: 322 Temperature: 1.000000 Total energy: -1019.320948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.320948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.320948 (E_RNA) where: Base-Base interactions energy: -601.150 where: short stacking energy: -270.400 Base-Backbone interact. energy: -1.153 local terms energy: -273.018578 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -55.766 flat angles C4'-P-C4' energy: -53.991 flat angles P-C4'-P energy: -44.107 tors. eta vs tors. theta energy: -81.306 Dist. restrs. and SS energy: -144.000 (S_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: 322 Temperature: 1.050000 Total energy: -985.902411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.902411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.502411 (E_RNA) where: Base-Base interactions energy: -546.918 where: short stacking energy: -236.545 Base-Backbone interact. energy: -1.851 local terms energy: -296.733358 where: bonds (distance) C4'-P energy: -60.906 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -65.608 flat angles P-C4'-P energy: -39.312 tors. eta vs tors. theta energy: -83.041 Dist. restrs. and SS energy: -140.400 (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: 322 Temperature: 1.100000 Total energy: -909.612630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.612630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.212630 (E_RNA) where: Base-Base interactions energy: -502.362 where: short stacking energy: -220.027 Base-Backbone interact. energy: 0.863 local terms energy: -267.713304 where: bonds (distance) C4'-P energy: -56.254 bonds (distance) P-C4' energy: -52.049 flat angles C4'-P-C4' energy: -63.348 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -64.040 Dist. restrs. and SS energy: -140.400 (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: 322 Temperature: 1.150000 Total energy: -873.838205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.838205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.638205 (E_RNA) where: Base-Base interactions energy: -480.444 where: short stacking energy: -199.195 Base-Backbone interact. energy: 0.018 local terms energy: -251.213009 where: bonds (distance) C4'-P energy: -50.932 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -52.967 flat angles P-C4'-P energy: -42.615 tors. eta vs tors. theta energy: -54.061 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -893.462243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.462243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.062243 (E_RNA) where: Base-Base interactions energy: -502.683 where: short stacking energy: -211.072 Base-Backbone interact. energy: 0.019 local terms energy: -250.398132 where: bonds (distance) C4'-P energy: -60.921 bonds (distance) P-C4' energy: -51.549 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -57.831 Dist. restrs. and SS energy: -140.400 (S_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: 322 Temperature: 1.250000 Total energy: -815.079382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.079382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.879382 (E_RNA) where: Base-Base interactions energy: -452.005 where: short stacking energy: -186.696 Base-Backbone interact. energy: -0.974 local terms energy: -219.899947 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -811.742843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.742843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.142843 (E_RNA) where: Base-Base interactions energy: -454.153 where: short stacking energy: -192.144 Base-Backbone interact. energy: 0.865 local terms energy: -219.854072 where: bonds (distance) C4'-P energy: -49.663 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -60.573 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -734.864619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.864619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.664619 (E_RNA) where: Base-Base interactions energy: -390.220 where: short stacking energy: -160.338 Base-Backbone interact. energy: 1.273 local terms energy: -203.717078 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -50.375 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1067.386360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.386360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.386360 (E_RNA) where: Base-Base interactions energy: -609.251 where: short stacking energy: -270.077 Base-Backbone interact. energy: -1.512 local terms energy: -312.623375 where: bonds (distance) C4'-P energy: -60.971 bonds (distance) P-C4' energy: -61.133 flat angles C4'-P-C4' energy: -59.310 flat angles P-C4'-P energy: -49.417 tors. eta vs tors. theta energy: -81.792 Dist. restrs. and SS energy: -144.000 (S_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: 323 Temperature: 0.950000 Total energy: -1044.603329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.603329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.603329 (E_RNA) where: Base-Base interactions energy: -598.490 where: short stacking energy: -261.890 Base-Backbone interact. energy: -1.165 local terms energy: -300.948416 where: bonds (distance) C4'-P energy: -51.264 bonds (distance) P-C4' energy: -56.911 flat angles C4'-P-C4' energy: -73.393 flat angles P-C4'-P energy: -42.157 tors. eta vs tors. theta energy: -77.224 Dist. restrs. and SS energy: -144.000 (S_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: 323 Temperature: 1.000000 Total energy: -1024.330202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.330202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.730202 (E_RNA) where: Base-Base interactions energy: -595.096 where: short stacking energy: -263.061 Base-Backbone interact. energy: 0.781 local terms energy: -291.415385 where: bonds (distance) C4'-P energy: -53.096 bonds (distance) P-C4' energy: -52.851 flat angles C4'-P-C4' energy: -62.832 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -87.671 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1018.969514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.969514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.769514 (E_RNA) where: Base-Base interactions energy: -575.172 where: short stacking energy: -271.663 Base-Backbone interact. energy: -0.148 local terms energy: -301.449423 where: bonds (distance) C4'-P energy: -54.594 bonds (distance) P-C4' energy: -56.187 flat angles C4'-P-C4' energy: -61.890 flat angles P-C4'-P energy: -51.812 tors. eta vs tors. theta energy: -76.967 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -908.269256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.269256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.469256 (E_RNA) where: Base-Base interactions energy: -522.364 where: short stacking energy: -226.222 Base-Backbone interact. energy: -0.521 local terms energy: -248.584531 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -60.897 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -894.761756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.761756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.761756 (E_RNA) where: Base-Base interactions energy: -501.520 where: short stacking energy: -214.828 Base-Backbone interact. energy: -1.514 local terms energy: -256.728343 where: bonds (distance) C4'-P energy: -53.174 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -57.518 flat angles P-C4'-P energy: -38.213 tors. eta vs tors. theta energy: -59.255 Dist. restrs. and SS energy: -135.000 (S_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: 323 Temperature: 1.200000 Total energy: -869.725526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.725526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.725526 (E_RNA) where: Base-Base interactions energy: -486.228 where: short stacking energy: -204.561 Base-Backbone interact. energy: -0.560 local terms energy: -238.937159 where: bonds (distance) C4'-P energy: -51.436 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -61.264 Dist. restrs. and SS energy: -144.000 (S_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: 323 Temperature: 1.250000 Total energy: -803.521928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.521928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.921928 (E_RNA) where: Base-Base interactions energy: -439.439 where: short stacking energy: -190.616 Base-Backbone interact. energy: -0.212 local terms energy: -225.270414 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -48.999 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -54.686 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -782.076300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.076300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.676300 (E_RNA) where: Base-Base interactions energy: -440.116 where: short stacking energy: -196.100 Base-Backbone interact. energy: -0.244 local terms energy: -201.315820 where: bonds (distance) C4'-P energy: -49.351 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: -140.400 (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: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -759.865424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.865424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.865424 (E_RNA) where: Base-Base interactions energy: -416.502 where: short stacking energy: -177.350 Base-Backbone interact. energy: -0.033 local terms energy: -208.329941 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -53.154 flat angles C4'-P-C4' energy: -53.501 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: -135.000 (S_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: 324 Temperature: 0.900000 Total energy: -1101.732259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.732259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.732259 (E_RNA) where: Base-Base interactions energy: -641.654 where: short stacking energy: -289.226 Base-Backbone interact. energy: 0.862 local terms energy: -316.940530 where: bonds (distance) C4'-P energy: -56.526 bonds (distance) P-C4' energy: -59.803 flat angles C4'-P-C4' energy: -64.891 flat angles P-C4'-P energy: -46.497 tors. eta vs tors. theta energy: -89.224 Dist. restrs. and SS energy: -144.000 (S_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: 324 Temperature: 0.950000 Total energy: -1031.137427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.137427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.137427 (E_RNA) where: Base-Base interactions energy: -613.108 where: short stacking energy: -271.506 Base-Backbone interact. energy: -1.255 local terms energy: -272.774721 where: bonds (distance) C4'-P energy: -47.210 bonds (distance) P-C4' energy: -59.016 flat angles C4'-P-C4' energy: -55.893 flat angles P-C4'-P energy: -39.099 tors. eta vs tors. theta energy: -71.558 Dist. restrs. and SS energy: -144.000 (S_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: 324 Temperature: 1.000000 Total energy: -1000.189842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.189842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.189842 (E_RNA) where: Base-Base interactions energy: -561.428 where: short stacking energy: -256.161 Base-Backbone interact. energy: 1.357 local terms energy: -296.119200 where: bonds (distance) C4'-P energy: -56.126 bonds (distance) P-C4' energy: -56.822 flat angles C4'-P-C4' energy: -59.688 flat angles P-C4'-P energy: -44.854 tors. eta vs tors. theta energy: -78.630 Dist. restrs. and SS energy: -144.000 (S_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: 324 Temperature: 1.050000 Total energy: -985.122062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.122062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.522062 (E_RNA) where: Base-Base interactions energy: -564.933 where: short stacking energy: -256.270 Base-Backbone interact. energy: -1.882 local terms energy: -279.706939 where: bonds (distance) C4'-P energy: -56.796 bonds (distance) P-C4' energy: -59.816 flat angles C4'-P-C4' energy: -61.153 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -76.514 Dist. restrs. and SS energy: -138.600 (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: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -922.995449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.995449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.795449 (E_RNA) where: Base-Base interactions energy: -525.898 where: short stacking energy: -238.537 Base-Backbone interact. energy: 0.270 local terms energy: -255.167022 where: bonds (distance) C4'-P energy: -50.150 bonds (distance) P-C4' energy: -54.316 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -67.377 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -884.084046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.084046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.684046 (E_RNA) where: Base-Base interactions energy: -489.700 where: short stacking energy: -212.509 Base-Backbone interact. energy: -0.600 local terms energy: -253.384409 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -57.346 flat angles P-C4'-P energy: -45.455 tors. eta vs tors. theta energy: -53.067 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -843.139043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.139043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.539043 (E_RNA) where: Base-Base interactions energy: -463.321 where: short stacking energy: -204.559 Base-Backbone interact. energy: 0.631 local terms energy: -241.848856 where: bonds (distance) C4'-P energy: -59.165 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -55.799 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -818.175820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.175820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.575820 (E_RNA) where: Base-Base interactions energy: -445.557 where: short stacking energy: -197.024 Base-Backbone interact. energy: -1.688 local terms energy: -232.330872 where: bonds (distance) C4'-P energy: -54.803 bonds (distance) P-C4' energy: -59.951 flat angles C4'-P-C4' energy: -53.413 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -756.635826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.635826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.235826 (E_RNA) where: Base-Base interactions energy: -422.918 where: short stacking energy: -168.415 Base-Backbone interact. energy: -1.711 local terms energy: -191.606252 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -34.445 Dist. restrs. and SS energy: -140.400 (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: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -757.325867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.325867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.125867 (E_RNA) where: Base-Base interactions energy: -393.743 where: short stacking energy: -159.271 Base-Backbone interact. energy: 0.573 local terms energy: -221.955902 where: bonds (distance) C4'-P energy: -47.342 bonds (distance) P-C4' energy: -52.809 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1089.514742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.514742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.514742 (E_RNA) where: Base-Base interactions energy: -619.947 where: short stacking energy: -283.738 Base-Backbone interact. energy: 0.805 local terms energy: -326.371917 where: bonds (distance) C4'-P energy: -59.713 bonds (distance) P-C4' energy: -59.627 flat angles C4'-P-C4' energy: -69.919 flat angles P-C4'-P energy: -49.782 tors. eta vs tors. theta energy: -87.332 Dist. restrs. and SS energy: -144.000 (S_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: 325 Temperature: 0.950000 Total energy: -1033.258327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.258327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.058327 (E_RNA) where: Base-Base interactions energy: -599.980 where: short stacking energy: -252.730 Base-Backbone interact. energy: -1.788 local terms energy: -289.290483 where: bonds (distance) C4'-P energy: -58.810 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -68.127 flat angles P-C4'-P energy: -37.946 tors. eta vs tors. theta energy: -73.773 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1011.892079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.892079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.892079 (E_RNA) where: Base-Base interactions energy: -575.412 where: short stacking energy: -273.710 Base-Backbone interact. energy: -0.404 local terms energy: -292.076113 where: bonds (distance) C4'-P energy: -52.407 bonds (distance) P-C4' energy: -61.197 flat angles C4'-P-C4' energy: -56.014 flat angles P-C4'-P energy: -40.577 tors. eta vs tors. theta energy: -81.881 Dist. restrs. and SS energy: -144.000 (S_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: 325 Temperature: 1.050000 Total energy: -978.131141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.131141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.731141 (E_RNA) where: Base-Base interactions energy: -548.956 where: short stacking energy: -250.531 Base-Backbone interact. energy: 1.710 local terms energy: -290.485179 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -62.154 flat angles C4'-P-C4' energy: -64.594 flat angles P-C4'-P energy: -39.149 tors. eta vs tors. theta energy: -77.043 Dist. restrs. and SS energy: -140.400 (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: 325 Temperature: 1.100000 Total energy: -924.324154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.324154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.124154 (E_RNA) where: Base-Base interactions energy: -527.960 where: short stacking energy: -229.711 Base-Backbone interact. energy: -0.029 local terms energy: -254.135227 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -55.806 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -64.392 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -905.239071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.239071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.839071 (E_RNA) where: Base-Base interactions energy: -509.221 where: short stacking energy: -220.842 Base-Backbone interact. energy: -1.086 local terms energy: -254.531954 where: bonds (distance) C4'-P energy: -48.890 bonds (distance) P-C4' energy: -52.339 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -43.180 tors. eta vs tors. theta energy: -61.916 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -822.393825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.393825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.993825 (E_RNA) where: Base-Base interactions energy: -447.746 where: short stacking energy: -201.369 Base-Backbone interact. energy: -0.940 local terms energy: -233.308249 where: bonds (distance) C4'-P energy: -55.022 bonds (distance) P-C4' energy: -50.233 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -54.052 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -812.091679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.091679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.891679 (E_RNA) where: Base-Base interactions energy: -424.340 where: short stacking energy: -183.486 Base-Backbone interact. energy: -0.420 local terms energy: -254.131614 where: bonds (distance) C4'-P energy: -49.463 bonds (distance) P-C4' energy: -50.676 flat angles C4'-P-C4' energy: -58.924 flat angles P-C4'-P energy: -36.758 tors. eta vs tors. theta energy: -58.311 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -766.934910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.934910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.934910 (E_RNA) where: Base-Base interactions energy: -435.613 where: short stacking energy: -177.691 Base-Backbone interact. energy: 0.435 local terms energy: -187.757844 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -39.114 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: -144.000 (S_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: 325 Temperature: 1.350000 Total energy: -746.282167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.282167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.682167 (E_RNA) where: Base-Base interactions energy: -393.677 where: short stacking energy: -148.800 Base-Backbone interact. energy: 0.351 local terms energy: -214.356842 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -33.122 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1078.693902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.693902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.693902 (E_RNA) where: Base-Base interactions energy: -618.079 where: short stacking energy: -291.733 Base-Backbone interact. energy: -0.948 local terms energy: -315.666754 where: bonds (distance) C4'-P energy: -48.433 bonds (distance) P-C4' energy: -60.768 flat angles C4'-P-C4' energy: -65.531 flat angles P-C4'-P energy: -55.729 tors. eta vs tors. theta energy: -85.206 Dist. restrs. and SS energy: -144.000 (S_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: 326 Temperature: 0.950000 Total energy: -1031.488773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.488773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.088773 (E_RNA) where: Base-Base interactions energy: -598.728 where: short stacking energy: -264.250 Base-Backbone interact. energy: 0.160 local terms energy: -292.521597 where: bonds (distance) C4'-P energy: -58.707 bonds (distance) P-C4' energy: -53.533 flat angles C4'-P-C4' energy: -64.377 flat angles P-C4'-P energy: -37.211 tors. eta vs tors. theta energy: -78.693 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -989.758233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.758233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.558233 (E_RNA) where: Base-Base interactions energy: -564.237 where: short stacking energy: -251.724 Base-Backbone interact. energy: -0.448 local terms energy: -282.873370 where: bonds (distance) C4'-P energy: -50.313 bonds (distance) P-C4' energy: -57.527 flat angles C4'-P-C4' energy: -57.818 flat angles P-C4'-P energy: -43.224 tors. eta vs tors. theta energy: -73.992 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -966.228807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.228807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.228807 (E_RNA) where: Base-Base interactions energy: -532.097 where: short stacking energy: -250.230 Base-Backbone interact. energy: 0.411 local terms energy: -290.542995 where: bonds (distance) C4'-P energy: -57.774 bonds (distance) P-C4' energy: -51.317 flat angles C4'-P-C4' energy: -64.864 flat angles P-C4'-P energy: -44.220 tors. eta vs tors. theta energy: -72.368 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -937.274537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.274537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.474537 (E_RNA) where: Base-Base interactions energy: -515.560 where: short stacking energy: -235.106 Base-Backbone interact. energy: -0.070 local terms energy: -284.845097 where: bonds (distance) C4'-P energy: -50.852 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -67.932 flat angles P-C4'-P energy: -44.917 tors. eta vs tors. theta energy: -71.718 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -871.026188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.026188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.426188 (E_RNA) where: Base-Base interactions energy: -489.089 where: short stacking energy: -220.906 Base-Backbone interact. energy: -0.196 local terms energy: -243.140443 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -48.662 flat angles C4'-P-C4' energy: -53.712 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -65.659 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -815.861773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.861773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.861773 (E_RNA) where: Base-Base interactions energy: -458.054 where: short stacking energy: -178.202 Base-Backbone interact. energy: 0.386 local terms energy: -214.193110 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -51.327 flat angles P-C4'-P energy: -38.103 tors. eta vs tors. theta energy: -35.931 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -798.840215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.840215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.640215 (E_RNA) where: Base-Base interactions energy: -433.078 where: short stacking energy: -194.099 Base-Backbone interact. energy: -1.651 local terms energy: -221.910322 where: bonds (distance) C4'-P energy: -54.525 bonds (distance) P-C4' energy: -36.399 flat angles C4'-P-C4' energy: -56.586 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -42.430 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -769.201571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.201571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.601571 (E_RNA) where: Base-Base interactions energy: -428.231 where: short stacking energy: -157.419 Base-Backbone interact. energy: -0.430 local terms energy: -201.940054 where: bonds (distance) C4'-P energy: -51.332 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -758.767806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.767806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.767806 (E_RNA) where: Base-Base interactions energy: -411.231 where: short stacking energy: -175.140 Base-Backbone interact. energy: 2.648 local terms energy: -206.184510 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -53.151 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -38.262 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: -144.000 (S_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: 327 Temperature: 0.900000 Total energy: -1065.761356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.761356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.561356 (E_RNA) where: Base-Base interactions energy: -619.505 where: short stacking energy: -276.492 Base-Backbone interact. energy: 0.475 local terms energy: -304.531265 where: bonds (distance) C4'-P energy: -61.389 bonds (distance) P-C4' energy: -63.536 flat angles C4'-P-C4' energy: -58.337 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -85.425 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1048.124360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.124360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.124360 (E_RNA) where: Base-Base interactions energy: -610.297 where: short stacking energy: -283.003 Base-Backbone interact. energy: 1.405 local terms energy: -295.231407 where: bonds (distance) C4'-P energy: -50.052 bonds (distance) P-C4' energy: -50.574 flat angles C4'-P-C4' energy: -65.678 flat angles P-C4'-P energy: -44.796 tors. eta vs tors. theta energy: -84.131 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -996.587683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.587683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.787683 (E_RNA) where: Base-Base interactions energy: -571.902 where: short stacking energy: -259.972 Base-Backbone interact. energy: -0.940 local terms energy: -286.945919 where: bonds (distance) C4'-P energy: -51.095 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -61.520 flat angles P-C4'-P energy: -45.131 tors. eta vs tors. theta energy: -79.565 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1005.235335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.235335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.035335 (E_RNA) where: Base-Base interactions energy: -595.593 where: short stacking energy: -254.703 Base-Backbone interact. energy: 0.620 local terms energy: -268.062410 where: bonds (distance) C4'-P energy: -44.990 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -58.833 flat angles P-C4'-P energy: -39.921 tors. eta vs tors. theta energy: -73.387 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -899.098556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.098556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.698556 (E_RNA) where: Base-Base interactions energy: -517.322 where: short stacking energy: -234.324 Base-Backbone interact. energy: -0.643 local terms energy: -240.732718 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -52.549 flat angles C4'-P-C4' energy: -60.116 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -60.109 Dist. restrs. and SS energy: -140.400 (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: 327 Temperature: 1.150000 Total energy: -889.669191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.669191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.469191 (E_RNA) where: Base-Base interactions energy: -512.122 where: short stacking energy: -221.822 Base-Backbone interact. energy: -1.246 local terms energy: -234.100670 where: bonds (distance) C4'-P energy: -54.184 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -61.049 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -61.688 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -814.584794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.584794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.384794 (E_RNA) where: Base-Base interactions energy: -444.482 where: short stacking energy: -181.773 Base-Backbone interact. energy: 0.681 local terms energy: -228.583584 where: bonds (distance) C4'-P energy: -55.123 bonds (distance) P-C4' energy: -54.046 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -43.752 Dist. restrs. and SS energy: -142.200 (S_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: 327 Temperature: 1.250000 Total energy: -829.322121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.322121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.122121 (E_RNA) where: Base-Base interactions energy: -470.485 where: short stacking energy: -198.461 Base-Backbone interact. energy: 0.619 local terms energy: -217.256439 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -42.977 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -783.342839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.342839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.142839 (E_RNA) where: Base-Base interactions energy: -419.547 where: short stacking energy: -189.802 Base-Backbone interact. energy: 0.815 local terms energy: -222.411237 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -753.673626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.673626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.473626 (E_RNA) where: Base-Base interactions energy: -408.006 where: short stacking energy: -182.577 Base-Backbone interact. energy: 0.643 local terms energy: -213.110299 where: bonds (distance) C4'-P energy: -59.249 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1068.265261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.265261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.065261 (E_RNA) where: Base-Base interactions energy: -616.405 where: short stacking energy: -267.378 Base-Backbone interact. energy: 1.080 local terms energy: -310.740781 where: bonds (distance) C4'-P energy: -60.230 bonds (distance) P-C4' energy: -63.457 flat angles C4'-P-C4' energy: -63.173 flat angles P-C4'-P energy: -42.675 tors. eta vs tors. theta energy: -81.206 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1040.662928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.662928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.462928 (E_RNA) where: Base-Base interactions energy: -594.691 where: short stacking energy: -271.729 Base-Backbone interact. energy: -0.511 local terms energy: -303.261093 where: bonds (distance) C4'-P energy: -55.445 bonds (distance) P-C4' energy: -63.631 flat angles C4'-P-C4' energy: -58.856 flat angles P-C4'-P energy: -43.389 tors. eta vs tors. theta energy: -81.940 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1001.066543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.066543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.066543 (E_RNA) where: Base-Base interactions energy: -559.271 where: short stacking energy: -265.367 Base-Backbone interact. energy: -0.996 local terms energy: -296.800102 where: bonds (distance) C4'-P energy: -58.536 bonds (distance) P-C4' energy: -58.063 flat angles C4'-P-C4' energy: -65.360 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -76.639 Dist. restrs. and SS energy: -144.000 (S_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: 328 Temperature: 1.050000 Total energy: -988.782280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.782280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.582280 (E_RNA) where: Base-Base interactions energy: -575.651 where: short stacking energy: -253.941 Base-Backbone interact. energy: -0.445 local terms energy: -270.486010 where: bonds (distance) C4'-P energy: -55.157 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -55.970 flat angles P-C4'-P energy: -40.502 tors. eta vs tors. theta energy: -75.433 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -926.555933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.555933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.155933 (E_RNA) where: Base-Base interactions energy: -508.202 where: short stacking energy: -241.098 Base-Backbone interact. energy: -0.238 local terms energy: -277.715829 where: bonds (distance) C4'-P energy: -55.552 bonds (distance) P-C4' energy: -51.990 flat angles C4'-P-C4' energy: -62.860 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -69.715 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -884.172682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.172682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.972682 (E_RNA) where: Base-Base interactions energy: -487.724 where: short stacking energy: -215.096 Base-Backbone interact. energy: -2.231 local terms energy: -252.017897 where: bonds (distance) C4'-P energy: -59.306 bonds (distance) P-C4' energy: -50.075 flat angles C4'-P-C4' energy: -51.300 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -61.556 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -826.424860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.424860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.424860 (E_RNA) where: Base-Base interactions energy: -447.638 where: short stacking energy: -190.646 Base-Backbone interact. energy: -0.493 local terms energy: -234.293098 where: bonds (distance) C4'-P energy: -49.950 bonds (distance) P-C4' energy: -53.173 flat angles C4'-P-C4' energy: -52.681 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: -144.000 (S_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: 328 Temperature: 1.250000 Total energy: -810.944799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.944799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.144799 (E_RNA) where: Base-Base interactions energy: -447.365 where: short stacking energy: -190.919 Base-Backbone interact. energy: 0.141 local terms energy: -226.920784 where: bonds (distance) C4'-P energy: -45.508 bonds (distance) P-C4' energy: -52.556 flat angles C4'-P-C4' energy: -48.734 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -755.440752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.440752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.840752 (E_RNA) where: Base-Base interactions energy: -409.369 where: short stacking energy: -178.821 Base-Backbone interact. energy: -0.678 local terms energy: -206.793919 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -759.751368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.751368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.151368 (E_RNA) where: Base-Base interactions energy: -427.903 where: short stacking energy: -168.746 Base-Backbone interact. energy: -0.509 local terms energy: -192.739021 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -52.910 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -41.840 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1042.815617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.815617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.615617 (E_RNA) where: Base-Base interactions energy: -614.950 where: short stacking energy: -264.694 Base-Backbone interact. energy: -0.257 local terms energy: -285.408598 where: bonds (distance) C4'-P energy: -44.770 bonds (distance) P-C4' energy: -63.234 flat angles C4'-P-C4' energy: -57.383 flat angles P-C4'-P energy: -42.436 tors. eta vs tors. theta energy: -77.586 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1047.698774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.698774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.498774 (E_RNA) where: Base-Base interactions energy: -611.834 where: short stacking energy: -267.784 Base-Backbone interact. energy: -0.237 local terms energy: -293.427231 where: bonds (distance) C4'-P energy: -51.194 bonds (distance) P-C4' energy: -59.540 flat angles C4'-P-C4' energy: -60.417 flat angles P-C4'-P energy: -44.191 tors. eta vs tors. theta energy: -78.086 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -997.408565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.408565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.408565 (E_RNA) where: Base-Base interactions energy: -573.667 where: short stacking energy: -270.820 Base-Backbone interact. energy: -0.112 local terms energy: -279.629237 where: bonds (distance) C4'-P energy: -58.914 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -57.952 flat angles P-C4'-P energy: -37.733 tors. eta vs tors. theta energy: -75.995 Dist. restrs. and SS energy: -144.000 (S_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: 329 Temperature: 1.050000 Total energy: -976.357202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.357202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.357202 (E_RNA) where: Base-Base interactions energy: -547.421 where: short stacking energy: -240.118 Base-Backbone interact. energy: 0.890 local terms energy: -285.826781 where: bonds (distance) C4'-P energy: -60.775 bonds (distance) P-C4' energy: -48.093 flat angles C4'-P-C4' energy: -62.222 flat angles P-C4'-P energy: -41.801 tors. eta vs tors. theta energy: -72.935 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -944.801157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.801157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.601157 (E_RNA) where: Base-Base interactions energy: -529.193 where: short stacking energy: -252.385 Base-Backbone interact. energy: -0.818 local terms energy: -272.589855 where: bonds (distance) C4'-P energy: -48.855 bonds (distance) P-C4' energy: -50.540 flat angles C4'-P-C4' energy: -62.902 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -74.984 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -907.354391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.354391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.154391 (E_RNA) where: Base-Base interactions energy: -515.964 where: short stacking energy: -237.397 Base-Backbone interact. energy: -1.833 local terms energy: -247.357998 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -51.163 flat angles C4'-P-C4' energy: -53.432 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -62.156 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -870.739804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.739804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.539804 (E_RNA) where: Base-Base interactions energy: -472.095 where: short stacking energy: -207.063 Base-Backbone interact. energy: 0.077 local terms energy: -256.522562 where: bonds (distance) C4'-P energy: -51.123 bonds (distance) P-C4' energy: -57.958 flat angles C4'-P-C4' energy: -54.080 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -56.211 Dist. restrs. and SS energy: -142.200 (S_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: 329 Temperature: 1.250000 Total energy: -798.674251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.674251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.074251 (E_RNA) where: Base-Base interactions energy: -419.453 where: short stacking energy: -170.811 Base-Backbone interact. energy: -1.314 local terms energy: -239.307235 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -64.689 flat angles C4'-P-C4' energy: -51.665 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -749.647315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.647315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.847315 (E_RNA) where: Base-Base interactions energy: -408.351 where: short stacking energy: -162.785 Base-Backbone interact. energy: -0.349 local terms energy: -204.146713 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -49.464 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -35.822 tors. eta vs tors. theta energy: -33.602 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -723.746614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.746614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.346614 (E_RNA) where: Base-Base interactions energy: -388.729 where: short stacking energy: -160.918 Base-Backbone interact. energy: -1.322 local terms energy: -193.295628 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -29.917 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1067.981168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.981168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.781168 (E_RNA) where: Base-Base interactions energy: -611.133 where: short stacking energy: -278.077 Base-Backbone interact. energy: 0.080 local terms energy: -314.727612 where: bonds (distance) C4'-P energy: -64.808 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -71.014 flat angles P-C4'-P energy: -42.769 tors. eta vs tors. theta energy: -91.910 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1037.463100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.463100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.463100 (E_RNA) where: Base-Base interactions energy: -621.320 where: short stacking energy: -255.639 Base-Backbone interact. energy: 0.765 local terms energy: -272.908800 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -53.173 flat angles C4'-P-C4' energy: -57.973 flat angles P-C4'-P energy: -38.637 tors. eta vs tors. theta energy: -73.187 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1016.219955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.219955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.019955 (E_RNA) where: Base-Base interactions energy: -581.323 where: short stacking energy: -269.185 Base-Backbone interact. energy: -0.396 local terms energy: -292.301187 where: bonds (distance) C4'-P energy: -58.093 bonds (distance) P-C4' energy: -60.274 flat angles C4'-P-C4' energy: -54.606 flat angles P-C4'-P energy: -39.616 tors. eta vs tors. theta energy: -79.712 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -965.745137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.745137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.745137 (E_RNA) where: Base-Base interactions energy: -536.972 where: short stacking energy: -239.995 Base-Backbone interact. energy: -0.832 local terms energy: -283.940464 where: bonds (distance) C4'-P energy: -56.288 bonds (distance) P-C4' energy: -55.245 flat angles C4'-P-C4' energy: -62.966 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -71.641 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -921.608183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.608183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.608183 (E_RNA) where: Base-Base interactions energy: -525.743 where: short stacking energy: -239.827 Base-Backbone interact. energy: 1.037 local terms energy: -252.902568 where: bonds (distance) C4'-P energy: -51.609 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -69.791 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -880.382459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.382459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.782459 (E_RNA) where: Base-Base interactions energy: -497.396 where: short stacking energy: -204.448 Base-Backbone interact. energy: -1.051 local terms energy: -243.335048 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -60.108 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -63.312 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -828.822152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.822152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.422152 (E_RNA) where: Base-Base interactions energy: -458.854 where: short stacking energy: -211.502 Base-Backbone interact. energy: -0.449 local terms energy: -229.118991 where: bonds (distance) C4'-P energy: -49.830 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -52.577 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: -140.400 (S_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: 330 Temperature: 1.250000 Total energy: -798.674149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.674149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.674149 (E_RNA) where: Base-Base interactions energy: -427.423 where: short stacking energy: -173.282 Base-Backbone interact. energy: 0.035 local terms energy: -227.285999 where: bonds (distance) C4'-P energy: -40.947 bonds (distance) P-C4' energy: -55.387 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -784.519973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.519973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.919973 (E_RNA) where: Base-Base interactions energy: -417.934 where: short stacking energy: -180.830 Base-Backbone interact. energy: -1.922 local terms energy: -226.064766 where: bonds (distance) C4'-P energy: -47.782 bonds (distance) P-C4' energy: -52.053 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -45.209 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -732.789671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.789671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.389671 (E_RNA) where: Base-Base interactions energy: -392.947 where: short stacking energy: -172.904 Base-Backbone interact. energy: -0.243 local terms energy: -199.199447 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1077.368473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.368473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.368473 (E_RNA) where: Base-Base interactions energy: -607.384 where: short stacking energy: -274.716 Base-Backbone interact. energy: 0.589 local terms energy: -326.573562 where: bonds (distance) C4'-P energy: -65.782 bonds (distance) P-C4' energy: -63.552 flat angles C4'-P-C4' energy: -62.819 flat angles P-C4'-P energy: -48.053 tors. eta vs tors. theta energy: -86.368 Dist. restrs. and SS energy: -144.000 (S_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: 331 Temperature: 0.950000 Total energy: -1025.606601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.606601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.606601 (E_RNA) where: Base-Base interactions energy: -591.590 where: short stacking energy: -250.104 Base-Backbone interact. energy: 0.075 local terms energy: -290.091324 where: bonds (distance) C4'-P energy: -54.547 bonds (distance) P-C4' energy: -62.207 flat angles C4'-P-C4' energy: -63.940 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -70.967 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1009.436530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.436530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.236530 (E_RNA) where: Base-Base interactions energy: -580.284 where: short stacking energy: -256.385 Base-Backbone interact. energy: -0.733 local terms energy: -286.220289 where: bonds (distance) C4'-P energy: -57.856 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -59.548 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -84.481 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -980.636257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.636257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.236257 (E_RNA) where: Base-Base interactions energy: -547.031 where: short stacking energy: -251.546 Base-Backbone interact. energy: -0.357 local terms energy: -292.848596 where: bonds (distance) C4'-P energy: -58.982 bonds (distance) P-C4' energy: -55.223 flat angles C4'-P-C4' energy: -57.726 flat angles P-C4'-P energy: -43.131 tors. eta vs tors. theta energy: -77.787 Dist. restrs. and SS energy: -140.400 (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: 331 Temperature: 1.100000 Total energy: -915.845889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.845889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.845889 (E_RNA) where: Base-Base interactions energy: -497.747 where: short stacking energy: -221.860 Base-Backbone interact. energy: -1.357 local terms energy: -272.741154 where: bonds (distance) C4'-P energy: -50.548 bonds (distance) P-C4' energy: -53.581 flat angles C4'-P-C4' energy: -51.231 flat angles P-C4'-P energy: -50.681 tors. eta vs tors. theta energy: -66.700 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -888.948330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.948330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.948330 (E_RNA) where: Base-Base interactions energy: -488.959 where: short stacking energy: -203.592 Base-Backbone interact. energy: -0.754 local terms energy: -255.235201 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -59.565 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -62.126 Dist. restrs. and SS energy: -144.000 (S_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: 331 Temperature: 1.200000 Total energy: -802.501371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.501371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.101371 (E_RNA) where: Base-Base interactions energy: -433.953 where: short stacking energy: -191.512 Base-Backbone interact. energy: -0.548 local terms energy: -227.600199 where: bonds (distance) C4'-P energy: -50.592 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: -140.400 (S_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: 331 Temperature: 1.250000 Total energy: -791.824788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.824788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.624788 (E_RNA) where: Base-Base interactions energy: -434.059 where: short stacking energy: -190.647 Base-Backbone interact. energy: 0.632 local terms energy: -216.197483 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -46.582 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -53.986 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -824.951512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.951512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.751512 (E_RNA) where: Base-Base interactions energy: -460.384 where: short stacking energy: -174.654 Base-Backbone interact. energy: -0.649 local terms energy: -221.718429 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -52.953 flat angles C4'-P-C4' energy: -46.432 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -43.986 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -757.932963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.932963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.532963 (E_RNA) where: Base-Base interactions energy: -413.478 where: short stacking energy: -181.200 Base-Backbone interact. energy: -0.664 local terms energy: -203.390907 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1079.186063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.186063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.186063 (E_RNA) where: Base-Base interactions energy: -628.572 where: short stacking energy: -296.686 Base-Backbone interact. energy: -0.592 local terms energy: -306.022620 where: bonds (distance) C4'-P energy: -58.185 bonds (distance) P-C4' energy: -60.455 flat angles C4'-P-C4' energy: -64.569 flat angles P-C4'-P energy: -37.887 tors. eta vs tors. theta energy: -84.926 Dist. restrs. and SS energy: -144.000 (S_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: 332 Temperature: 0.950000 Total energy: -1045.849850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.849850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.649850 (E_RNA) where: Base-Base interactions energy: -594.397 where: short stacking energy: -265.479 Base-Backbone interact. energy: 0.401 local terms energy: -309.653311 where: bonds (distance) C4'-P energy: -62.113 bonds (distance) P-C4' energy: -59.575 flat angles C4'-P-C4' energy: -69.238 flat angles P-C4'-P energy: -46.169 tors. eta vs tors. theta energy: -72.558 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1001.990158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.990158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.790158 (E_RNA) where: Base-Base interactions energy: -560.265 where: short stacking energy: -234.029 Base-Backbone interact. energy: -0.737 local terms energy: -298.787529 where: bonds (distance) C4'-P energy: -61.506 bonds (distance) P-C4' energy: -54.887 flat angles C4'-P-C4' energy: -62.120 flat angles P-C4'-P energy: -40.988 tors. eta vs tors. theta energy: -79.288 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -975.049676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.049676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.049676 (E_RNA) where: Base-Base interactions energy: -547.616 where: short stacking energy: -248.592 Base-Backbone interact. energy: -1.512 local terms energy: -281.922114 where: bonds (distance) C4'-P energy: -50.168 bonds (distance) P-C4' energy: -55.074 flat angles C4'-P-C4' energy: -60.171 flat angles P-C4'-P energy: -44.597 tors. eta vs tors. theta energy: -71.911 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -930.811639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.811639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.811639 (E_RNA) where: Base-Base interactions energy: -516.201 where: short stacking energy: -238.961 Base-Backbone interact. energy: -0.418 local terms energy: -270.192794 where: bonds (distance) C4'-P energy: -51.814 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -65.031 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -76.073 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -873.431115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.431115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.431115 (E_RNA) where: Base-Base interactions energy: -495.735 where: short stacking energy: -205.829 Base-Backbone interact. energy: -1.198 local terms energy: -232.498072 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -45.808 flat angles C4'-P-C4' energy: -53.772 flat angles P-C4'-P energy: -42.917 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: -144.000 (S_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: 332 Temperature: 1.200000 Total energy: -805.836064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.836064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.036064 (E_RNA) where: Base-Base interactions energy: -435.547 where: short stacking energy: -193.066 Base-Backbone interact. energy: -1.571 local terms energy: -231.918337 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -59.442 flat angles P-C4'-P energy: -39.529 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -813.646603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.646603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.046603 (E_RNA) where: Base-Base interactions energy: -449.361 where: short stacking energy: -190.248 Base-Backbone interact. energy: -0.186 local terms energy: -225.499547 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -52.828 flat angles C4'-P-C4' energy: -50.149 flat angles P-C4'-P energy: -35.969 tors. eta vs tors. theta energy: -43.769 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -785.671283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.671283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.271283 (E_RNA) where: Base-Base interactions energy: -432.298 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.508 local terms energy: -212.465062 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: -140.400 (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: 332 Temperature: 1.350000 Total energy: -773.664379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.664379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.664379 (E_RNA) where: Base-Base interactions energy: -434.560 where: short stacking energy: -177.033 Base-Backbone interact. energy: -0.862 local terms energy: -194.242278 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -31.939 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: -144.000 (S_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: 333 Temperature: 0.900000 Total energy: -1097.905219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.905219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.905219 (E_RNA) where: Base-Base interactions energy: -644.216 where: short stacking energy: -294.821 Base-Backbone interact. energy: -0.807 local terms energy: -308.882748 where: bonds (distance) C4'-P energy: -56.482 bonds (distance) P-C4' energy: -61.168 flat angles C4'-P-C4' energy: -63.932 flat angles P-C4'-P energy: -44.770 tors. eta vs tors. theta energy: -82.530 Dist. restrs. and SS energy: -144.000 (S_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: 333 Temperature: 0.950000 Total energy: -1022.047903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.047903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.647903 (E_RNA) where: Base-Base interactions energy: -594.019 where: short stacking energy: -263.117 Base-Backbone interact. energy: -0.618 local terms energy: -287.011391 where: bonds (distance) C4'-P energy: -54.177 bonds (distance) P-C4' energy: -56.356 flat angles C4'-P-C4' energy: -60.702 flat angles P-C4'-P energy: -45.097 tors. eta vs tors. theta energy: -70.679 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1014.710804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.710804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.310804 (E_RNA) where: Base-Base interactions energy: -580.035 where: short stacking energy: -260.574 Base-Backbone interact. energy: -0.979 local terms energy: -293.296655 where: bonds (distance) C4'-P energy: -53.287 bonds (distance) P-C4' energy: -59.564 flat angles C4'-P-C4' energy: -60.607 flat angles P-C4'-P energy: -40.200 tors. eta vs tors. theta energy: -79.639 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -986.979029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.979029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.779029 (E_RNA) where: Base-Base interactions energy: -558.134 where: short stacking energy: -241.191 Base-Backbone interact. energy: 0.235 local terms energy: -286.880211 where: bonds (distance) C4'-P energy: -57.035 bonds (distance) P-C4' energy: -58.361 flat angles C4'-P-C4' energy: -56.277 flat angles P-C4'-P energy: -39.571 tors. eta vs tors. theta energy: -75.636 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -918.454081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.454081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.454081 (E_RNA) where: Base-Base interactions energy: -518.046 where: short stacking energy: -237.781 Base-Backbone interact. energy: -0.281 local terms energy: -256.127190 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -55.273 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -39.077 tors. eta vs tors. theta energy: -70.782 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -854.019763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.019763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.019763 (E_RNA) where: Base-Base interactions energy: -472.288 where: short stacking energy: -198.671 Base-Backbone interact. energy: 0.407 local terms energy: -247.138527 where: bonds (distance) C4'-P energy: -47.599 bonds (distance) P-C4' energy: -50.422 flat angles C4'-P-C4' energy: -58.504 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -57.418 Dist. restrs. and SS energy: -135.000 (S_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: 333 Temperature: 1.200000 Total energy: -804.583753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.583753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.383753 (E_RNA) where: Base-Base interactions energy: -433.071 where: short stacking energy: -175.195 Base-Backbone interact. energy: -1.383 local terms energy: -227.930134 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -52.493 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -38.810 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: -142.200 (S_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: 333 Temperature: 1.250000 Total energy: -802.853913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.853913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.653913 (E_RNA) where: Base-Base interactions energy: -416.475 where: short stacking energy: -170.892 Base-Backbone interact. energy: -1.087 local terms energy: -243.091513 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -57.613 flat angles C4'-P-C4' energy: -55.329 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -817.910349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.910349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.510349 (E_RNA) where: Base-Base interactions energy: -461.843 where: short stacking energy: -211.145 Base-Backbone interact. energy: 1.062 local terms energy: -216.729200 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -51.800 flat angles P-C4'-P energy: -37.435 tors. eta vs tors. theta energy: -56.927 Dist. restrs. and SS energy: -140.400 (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: 333 Temperature: 1.350000 Total energy: -757.589992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.589992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.589992 (E_RNA) where: Base-Base interactions energy: -406.824 where: short stacking energy: -175.347 Base-Backbone interact. energy: 0.642 local terms energy: -207.408208 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -61.659 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: -144.000 (S_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: 334 Temperature: 0.900000 Total energy: -1082.421692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.421692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.221692 (E_RNA) where: Base-Base interactions energy: -635.613 where: short stacking energy: -298.904 Base-Backbone interact. energy: -2.444 local terms energy: -302.164573 where: bonds (distance) C4'-P energy: -56.462 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -64.525 flat angles P-C4'-P energy: -44.119 tors. eta vs tors. theta energy: -87.152 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1020.920022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.920022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.920022 (E_RNA) where: Base-Base interactions energy: -584.683 where: short stacking energy: -252.126 Base-Backbone interact. energy: -0.957 local terms energy: -291.279349 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -60.067 flat angles C4'-P-C4' energy: -62.290 flat angles P-C4'-P energy: -44.919 tors. eta vs tors. theta energy: -73.806 Dist. restrs. and SS energy: -144.000 (S_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: 334 Temperature: 1.000000 Total energy: -1005.191765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.191765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.191765 (E_RNA) where: Base-Base interactions energy: -578.815 where: short stacking energy: -256.618 Base-Backbone interact. energy: -1.032 local terms energy: -281.344843 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -56.578 flat angles C4'-P-C4' energy: -59.371 flat angles P-C4'-P energy: -47.461 tors. eta vs tors. theta energy: -79.818 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -970.071753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.071753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.871753 (E_RNA) where: Base-Base interactions energy: -549.499 where: short stacking energy: -254.831 Base-Backbone interact. energy: -0.308 local terms energy: -278.065140 where: bonds (distance) C4'-P energy: -60.703 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -55.946 flat angles P-C4'-P energy: -40.922 tors. eta vs tors. theta energy: -78.104 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -878.997225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.997225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.597225 (E_RNA) where: Base-Base interactions energy: -491.716 where: short stacking energy: -230.152 Base-Backbone interact. energy: -0.082 local terms energy: -246.799438 where: bonds (distance) C4'-P energy: -49.778 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -57.737 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -63.701 Dist. restrs. and SS energy: -140.400 (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: 334 Temperature: 1.150000 Total energy: -834.166732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.166732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.766732 (E_RNA) where: Base-Base interactions energy: -459.921 where: short stacking energy: -200.780 Base-Backbone interact. energy: 1.964 local terms energy: -235.809280 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -52.879 flat angles P-C4'-P energy: -44.675 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -837.799059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.799059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.999059 (E_RNA) where: Base-Base interactions energy: -470.793 where: short stacking energy: -196.489 Base-Backbone interact. energy: -0.328 local terms energy: -229.878013 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -50.819 flat angles C4'-P-C4' energy: -59.196 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -803.371838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.371838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.171838 (E_RNA) where: Base-Base interactions energy: -436.031 where: short stacking energy: -175.687 Base-Backbone interact. energy: -0.451 local terms energy: -224.689848 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -56.337 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -54.811 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -777.389671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.389671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.989671 (E_RNA) where: Base-Base interactions energy: -414.116 where: short stacking energy: -177.879 Base-Backbone interact. energy: -1.983 local terms energy: -229.890614 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -49.656 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -746.360310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.360310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.760310 (E_RNA) where: Base-Base interactions energy: -398.273 where: short stacking energy: -164.996 Base-Backbone interact. energy: -0.829 local terms energy: -208.658497 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -51.995 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1087.748096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.748096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.748096 (E_RNA) where: Base-Base interactions energy: -631.179 where: short stacking energy: -274.670 Base-Backbone interact. energy: -2.079 local terms energy: -310.490351 where: bonds (distance) C4'-P energy: -56.026 bonds (distance) P-C4' energy: -61.323 flat angles C4'-P-C4' energy: -66.156 flat angles P-C4'-P energy: -39.821 tors. eta vs tors. theta energy: -87.163 Dist. restrs. and SS energy: -144.000 (S_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: 335 Temperature: 0.950000 Total energy: -1020.033130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.033130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.833130 (E_RNA) where: Base-Base interactions energy: -575.770 where: short stacking energy: -264.685 Base-Backbone interact. energy: -0.516 local terms energy: -301.547838 where: bonds (distance) C4'-P energy: -53.644 bonds (distance) P-C4' energy: -63.679 flat angles C4'-P-C4' energy: -65.495 flat angles P-C4'-P energy: -45.794 tors. eta vs tors. theta energy: -72.936 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -994.397762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.397762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.197762 (E_RNA) where: Base-Base interactions energy: -589.241 where: short stacking energy: -248.537 Base-Backbone interact. energy: -0.579 local terms energy: -262.376944 where: bonds (distance) C4'-P energy: -53.973 bonds (distance) P-C4' energy: -51.144 flat angles C4'-P-C4' energy: -60.773 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -66.086 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -963.584266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.584266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.584266 (E_RNA) where: Base-Base interactions energy: -551.955 where: short stacking energy: -244.803 Base-Backbone interact. energy: -0.351 local terms energy: -267.277611 where: bonds (distance) C4'-P energy: -50.120 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -57.955 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -77.206 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -916.248458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.248458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.248458 (E_RNA) where: Base-Base interactions energy: -511.861 where: short stacking energy: -222.632 Base-Backbone interact. energy: 0.759 local terms energy: -261.146880 where: bonds (distance) C4'-P energy: -57.582 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -37.761 tors. eta vs tors. theta energy: -69.172 Dist. restrs. and SS energy: -144.000 (S_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: 335 Temperature: 1.150000 Total energy: -859.289948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.289948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.889948 (E_RNA) where: Base-Base interactions energy: -479.319 where: short stacking energy: -202.674 Base-Backbone interact. energy: 0.786 local terms energy: -240.356273 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -52.310 flat angles C4'-P-C4' energy: -59.102 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -859.556043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.556043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.156043 (E_RNA) where: Base-Base interactions energy: -475.384 where: short stacking energy: -198.586 Base-Backbone interact. energy: -0.781 local terms energy: -242.990949 where: bonds (distance) C4'-P energy: -53.674 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -57.129 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: -140.400 (S_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: 335 Temperature: 1.250000 Total energy: -801.982356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.982356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.382356 (E_RNA) where: Base-Base interactions energy: -434.889 where: short stacking energy: -187.979 Base-Backbone interact. energy: -0.631 local terms energy: -227.861730 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -50.662 flat angles C4'-P-C4' energy: -60.240 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -779.243039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.243039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.043039 (E_RNA) where: Base-Base interactions energy: -413.553 where: short stacking energy: -173.897 Base-Backbone interact. energy: 3.193 local terms energy: -226.683707 where: bonds (distance) C4'-P energy: -53.316 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -767.381212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.381212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.981212 (E_RNA) where: Base-Base interactions energy: -408.987 where: short stacking energy: -171.034 Base-Backbone interact. energy: -0.616 local terms energy: -217.378353 where: bonds (distance) C4'-P energy: -55.385 bonds (distance) P-C4' energy: -56.300 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1065.623050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.623050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.623050 (E_RNA) where: Base-Base interactions energy: -614.966 where: short stacking energy: -289.000 Base-Backbone interact. energy: -0.666 local terms energy: -305.991152 where: bonds (distance) C4'-P energy: -58.471 bonds (distance) P-C4' energy: -58.921 flat angles C4'-P-C4' energy: -64.846 flat angles P-C4'-P energy: -38.159 tors. eta vs tors. theta energy: -85.594 Dist. restrs. and SS energy: -144.000 (S_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: 336 Temperature: 0.950000 Total energy: -1033.616370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.616370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.616370 (E_RNA) where: Base-Base interactions energy: -602.654 where: short stacking energy: -280.402 Base-Backbone interact. energy: -0.058 local terms energy: -286.904692 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -52.428 flat angles C4'-P-C4' energy: -58.407 flat angles P-C4'-P energy: -42.129 tors. eta vs tors. theta energy: -89.659 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1028.738143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.738143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.738143 (E_RNA) where: Base-Base interactions energy: -576.149 where: short stacking energy: -261.057 Base-Backbone interact. energy: -1.286 local terms energy: -307.303916 where: bonds (distance) C4'-P energy: -52.229 bonds (distance) P-C4' energy: -60.651 flat angles C4'-P-C4' energy: -66.365 flat angles P-C4'-P energy: -47.691 tors. eta vs tors. theta energy: -80.368 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -982.618389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.618389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.618389 (E_RNA) where: Base-Base interactions energy: -577.105 where: short stacking energy: -250.338 Base-Backbone interact. energy: 0.859 local terms energy: -262.373052 where: bonds (distance) C4'-P energy: -48.817 bonds (distance) P-C4' energy: -54.312 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -68.082 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -924.409939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.409939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.609939 (E_RNA) where: Base-Base interactions energy: -517.920 where: short stacking energy: -240.936 Base-Backbone interact. energy: -0.547 local terms energy: -269.142451 where: bonds (distance) C4'-P energy: -53.913 bonds (distance) P-C4' energy: -53.810 flat angles C4'-P-C4' energy: -55.667 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -69.746 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -845.249144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.249144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.049144 (E_RNA) where: Base-Base interactions energy: -448.681 where: short stacking energy: -198.192 Base-Backbone interact. energy: 3.068 local terms energy: -257.436281 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -59.663 flat angles C4'-P-C4' energy: -59.494 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -59.646 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -819.939148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.939148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.139148 (E_RNA) where: Base-Base interactions energy: -445.969 where: short stacking energy: -192.972 Base-Backbone interact. energy: 0.348 local terms energy: -237.518277 where: bonds (distance) C4'-P energy: -54.439 bonds (distance) P-C4' energy: -54.105 flat angles C4'-P-C4' energy: -60.459 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -42.114 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -820.412386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.412386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.812386 (E_RNA) where: Base-Base interactions energy: -441.015 where: short stacking energy: -189.904 Base-Backbone interact. energy: 0.588 local terms energy: -241.385857 where: bonds (distance) C4'-P energy: -55.553 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -46.220 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -58.371 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -782.932266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.932266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.932266 (E_RNA) where: Base-Base interactions energy: -431.460 where: short stacking energy: -172.833 Base-Backbone interact. energy: -2.108 local terms energy: -205.364473 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -762.919348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.919348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.519348 (E_RNA) where: Base-Base interactions energy: -406.983 where: short stacking energy: -167.663 Base-Backbone interact. energy: -0.482 local terms energy: -215.054855 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -41.870 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1074.164179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.164179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.764179 (E_RNA) where: Base-Base interactions energy: -614.122 where: short stacking energy: -265.223 Base-Backbone interact. energy: -0.849 local terms energy: -318.792296 where: bonds (distance) C4'-P energy: -59.671 bonds (distance) P-C4' energy: -59.281 flat angles C4'-P-C4' energy: -66.883 flat angles P-C4'-P energy: -47.306 tors. eta vs tors. theta energy: -85.652 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1041.270681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.270681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.270681 (E_RNA) where: Base-Base interactions energy: -604.163 where: short stacking energy: -281.153 Base-Backbone interact. energy: -0.213 local terms energy: -292.894087 where: bonds (distance) C4'-P energy: -55.402 bonds (distance) P-C4' energy: -53.975 flat angles C4'-P-C4' energy: -57.499 flat angles P-C4'-P energy: -44.806 tors. eta vs tors. theta energy: -81.212 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1023.789534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.789534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.589534 (E_RNA) where: Base-Base interactions energy: -580.430 where: short stacking energy: -254.815 Base-Backbone interact. energy: -0.927 local terms energy: -300.232628 where: bonds (distance) C4'-P energy: -55.418 bonds (distance) P-C4' energy: -62.420 flat angles C4'-P-C4' energy: -65.385 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -78.542 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -998.046986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.046986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.046986 (E_RNA) where: Base-Base interactions energy: -583.350 where: short stacking energy: -250.390 Base-Backbone interact. energy: -1.995 local terms energy: -268.701921 where: bonds (distance) C4'-P energy: -55.841 bonds (distance) P-C4' energy: -55.094 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -41.436 tors. eta vs tors. theta energy: -72.513 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -904.731817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.731817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.731817 (E_RNA) where: Base-Base interactions energy: -499.314 where: short stacking energy: -220.222 Base-Backbone interact. energy: 0.350 local terms energy: -261.767914 where: bonds (distance) C4'-P energy: -50.180 bonds (distance) P-C4' energy: -49.220 flat angles C4'-P-C4' energy: -61.819 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -68.703 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -851.954185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.954185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.754185 (E_RNA) where: Base-Base interactions energy: -464.389 where: short stacking energy: -201.410 Base-Backbone interact. energy: -1.070 local terms energy: -244.294698 where: bonds (distance) C4'-P energy: -51.655 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -55.568 flat angles P-C4'-P energy: -36.645 tors. eta vs tors. theta energy: -57.239 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -865.423942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.423942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.823942 (E_RNA) where: Base-Base interactions energy: -485.708 where: short stacking energy: -192.532 Base-Backbone interact. energy: -0.133 local terms energy: -240.982561 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -51.354 flat angles C4'-P-C4' energy: -51.005 flat angles P-C4'-P energy: -41.564 tors. eta vs tors. theta energy: -54.752 Dist. restrs. and SS energy: -138.600 (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: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -766.128427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.128427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.328427 (E_RNA) where: Base-Base interactions energy: -403.500 where: short stacking energy: -174.897 Base-Backbone interact. energy: -1.344 local terms energy: -224.483841 where: bonds (distance) C4'-P energy: -50.153 bonds (distance) P-C4' energy: -54.419 flat angles C4'-P-C4' energy: -46.675 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -768.807128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.807128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.407128 (E_RNA) where: Base-Base interactions energy: -416.596 where: short stacking energy: -174.803 Base-Backbone interact. energy: -0.370 local terms energy: -211.440564 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -58.181 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -769.509763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.509763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.109763 (E_RNA) where: Base-Base interactions energy: -433.369 where: short stacking energy: -182.884 Base-Backbone interact. energy: -0.044 local terms energy: -195.696638 where: bonds (distance) C4'-P energy: -53.642 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1090.111829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.111829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.111829 (E_RNA) where: Base-Base interactions energy: -636.788 where: short stacking energy: -297.850 Base-Backbone interact. energy: -0.351 local terms energy: -308.973324 where: bonds (distance) C4'-P energy: -55.731 bonds (distance) P-C4' energy: -59.761 flat angles C4'-P-C4' energy: -65.753 flat angles P-C4'-P energy: -41.135 tors. eta vs tors. theta energy: -86.592 Dist. restrs. and SS energy: -144.000 (S_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: 338 Temperature: 0.950000 Total energy: -1043.677104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.677104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.677104 (E_RNA) where: Base-Base interactions energy: -592.380 where: short stacking energy: -289.421 Base-Backbone interact. energy: -0.785 local terms energy: -306.512299 where: bonds (distance) C4'-P energy: -49.800 bonds (distance) P-C4' energy: -64.664 flat angles C4'-P-C4' energy: -57.608 flat angles P-C4'-P energy: -47.066 tors. eta vs tors. theta energy: -87.375 Dist. restrs. and SS energy: -144.000 (S_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: 338 Temperature: 1.000000 Total energy: -1028.339667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.339667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.939667 (E_RNA) where: Base-Base interactions energy: -604.500 where: short stacking energy: -257.209 Base-Backbone interact. energy: -2.275 local terms energy: -281.164288 where: bonds (distance) C4'-P energy: -54.176 bonds (distance) P-C4' energy: -53.170 flat angles C4'-P-C4' energy: -62.053 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -77.364 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -987.601765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.601765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.601765 (E_RNA) where: Base-Base interactions energy: -558.403 where: short stacking energy: -244.417 Base-Backbone interact. energy: -0.516 local terms energy: -284.683023 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -58.016 flat angles C4'-P-C4' energy: -66.424 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -73.749 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -913.700143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.700143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.300143 (E_RNA) where: Base-Base interactions energy: -513.616 where: short stacking energy: -232.559 Base-Backbone interact. energy: -1.197 local terms energy: -258.486914 where: bonds (distance) C4'-P energy: -41.382 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -66.355 flat angles P-C4'-P energy: -47.470 tors. eta vs tors. theta energy: -64.498 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -846.721071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.721071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.721071 (E_RNA) where: Base-Base interactions energy: -464.301 where: short stacking energy: -190.416 Base-Backbone interact. energy: 0.546 local terms energy: -238.965259 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -51.685 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -58.881 Dist. restrs. and SS energy: -144.000 (S_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: 338 Temperature: 1.200000 Total energy: -864.461063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.461063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.461063 (E_RNA) where: Base-Base interactions energy: -488.631 where: short stacking energy: -198.772 Base-Backbone interact. energy: -0.023 local terms energy: -231.806440 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -51.205 flat angles C4'-P-C4' energy: -48.857 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -53.492 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -786.250070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.250070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.850070 (E_RNA) where: Base-Base interactions energy: -427.659 where: short stacking energy: -199.363 Base-Backbone interact. energy: -0.924 local terms energy: -217.266859 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -38.936 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -764.689986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.689986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.489986 (E_RNA) where: Base-Base interactions energy: -400.976 where: short stacking energy: -175.367 Base-Backbone interact. energy: -0.917 local terms energy: -220.596840 where: bonds (distance) C4'-P energy: -49.574 bonds (distance) P-C4' energy: -57.491 flat angles C4'-P-C4' energy: -51.648 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -752.088434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.088434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.488434 (E_RNA) where: Base-Base interactions energy: -410.320 where: short stacking energy: -174.142 Base-Backbone interact. energy: 0.458 local terms energy: -203.625816 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -40.651 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1083.049234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.049234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.049234 (E_RNA) where: Base-Base interactions energy: -626.821 where: short stacking energy: -282.559 Base-Backbone interact. energy: -1.178 local terms energy: -311.050027 where: bonds (distance) C4'-P energy: -58.187 bonds (distance) P-C4' energy: -59.076 flat angles C4'-P-C4' energy: -61.361 flat angles P-C4'-P energy: -44.355 tors. eta vs tors. theta energy: -88.071 Dist. restrs. and SS energy: -144.000 (S_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: 339 Temperature: 0.950000 Total energy: -1054.223797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.223797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.023797 (E_RNA) where: Base-Base interactions energy: -611.475 where: short stacking energy: -261.531 Base-Backbone interact. energy: 0.074 local terms energy: -300.622449 where: bonds (distance) C4'-P energy: -53.630 bonds (distance) P-C4' energy: -58.875 flat angles C4'-P-C4' energy: -60.469 flat angles P-C4'-P energy: -45.777 tors. eta vs tors. theta energy: -81.872 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1018.721637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.721637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.321637 (E_RNA) where: Base-Base interactions energy: -607.325 where: short stacking energy: -268.514 Base-Backbone interact. energy: -1.728 local terms energy: -269.268807 where: bonds (distance) C4'-P energy: -52.016 bonds (distance) P-C4' energy: -58.538 flat angles C4'-P-C4' energy: -54.229 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -73.535 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -975.907649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.907649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.107649 (E_RNA) where: Base-Base interactions energy: -557.656 where: short stacking energy: -251.092 Base-Backbone interact. energy: -0.814 local terms energy: -280.637685 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -51.016 flat angles C4'-P-C4' energy: -62.301 flat angles P-C4'-P energy: -45.299 tors. eta vs tors. theta energy: -72.808 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -909.049330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.049330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.849330 (E_RNA) where: Base-Base interactions energy: -499.194 where: short stacking energy: -226.829 Base-Backbone interact. energy: -1.279 local terms energy: -266.375823 where: bonds (distance) C4'-P energy: -56.617 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -61.434 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -70.441 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -890.912584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.912584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.512584 (E_RNA) where: Base-Base interactions energy: -508.257 where: short stacking energy: -209.612 Base-Backbone interact. energy: 4.699 local terms energy: -246.954971 where: bonds (distance) C4'-P energy: -57.297 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -51.385 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -59.040 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -820.474944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.474944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.474944 (E_RNA) where: Base-Base interactions energy: -441.020 where: short stacking energy: -201.046 Base-Backbone interact. energy: 0.477 local terms energy: -235.932506 where: bonds (distance) C4'-P energy: -50.123 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -55.089 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -53.432 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -795.604284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.604284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.604284 (E_RNA) where: Base-Base interactions energy: -432.858 where: short stacking energy: -188.817 Base-Backbone interact. energy: 0.837 local terms energy: -219.583938 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -54.195 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -749.812692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.812692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.612692 (E_RNA) where: Base-Base interactions energy: -395.731 where: short stacking energy: -163.066 Base-Backbone interact. energy: -2.144 local terms energy: -209.738333 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -788.568893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.568893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.168893 (E_RNA) where: Base-Base interactions energy: -442.500 where: short stacking energy: -185.358 Base-Backbone interact. energy: 8.000 local terms energy: -213.668897 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -48.129 flat angles C4'-P-C4' energy: -55.847 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1105.850342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.850342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.850342 (E_RNA) where: Base-Base interactions energy: -660.003 where: short stacking energy: -298.668 Base-Backbone interact. energy: -1.261 local terms energy: -300.586004 where: bonds (distance) C4'-P energy: -49.306 bonds (distance) P-C4' energy: -56.177 flat angles C4'-P-C4' energy: -66.353 flat angles P-C4'-P energy: -39.743 tors. eta vs tors. theta energy: -89.007 Dist. restrs. and SS energy: -144.000 (S_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: 340 Temperature: 0.950000 Total energy: -1034.517237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.517237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.317237 (E_RNA) where: Base-Base interactions energy: -595.393 where: short stacking energy: -248.579 Base-Backbone interact. energy: -0.881 local terms energy: -296.043403 where: bonds (distance) C4'-P energy: -58.576 bonds (distance) P-C4' energy: -55.350 flat angles C4'-P-C4' energy: -64.414 flat angles P-C4'-P energy: -42.826 tors. eta vs tors. theta energy: -74.877 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -995.849961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.849961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.649961 (E_RNA) where: Base-Base interactions energy: -582.536 where: short stacking energy: -257.052 Base-Backbone interact. energy: -0.948 local terms energy: -270.165866 where: bonds (distance) C4'-P energy: -51.243 bonds (distance) P-C4' energy: -52.962 flat angles C4'-P-C4' energy: -57.549 flat angles P-C4'-P energy: -39.546 tors. eta vs tors. theta energy: -68.866 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -980.408901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.408901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.208901 (E_RNA) where: Base-Base interactions energy: -557.127 where: short stacking energy: -254.217 Base-Backbone interact. energy: -0.513 local terms energy: -280.569062 where: bonds (distance) C4'-P energy: -51.931 bonds (distance) P-C4' energy: -56.270 flat angles C4'-P-C4' energy: -53.388 flat angles P-C4'-P energy: -38.438 tors. eta vs tors. theta energy: -80.542 Dist. restrs. and SS energy: -142.200 (S_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: 340 Temperature: 1.100000 Total energy: -903.156194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.156194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.556194 (E_RNA) where: Base-Base interactions energy: -497.594 where: short stacking energy: -212.694 Base-Backbone interact. energy: 5.200 local terms energy: -272.162290 where: bonds (distance) C4'-P energy: -53.064 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -55.603 flat angles P-C4'-P energy: -48.721 tors. eta vs tors. theta energy: -62.581 Dist. restrs. and SS energy: -138.600 (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: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -892.723576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.723576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.323576 (E_RNA) where: Base-Base interactions energy: -508.188 where: short stacking energy: -211.472 Base-Backbone interact. energy: -0.564 local terms energy: -243.572255 where: bonds (distance) C4'-P energy: -50.275 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -49.910 flat angles P-C4'-P energy: -39.223 tors. eta vs tors. theta energy: -57.881 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -823.873102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.873102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.873102 (E_RNA) where: Base-Base interactions energy: -424.213 where: short stacking energy: -194.212 Base-Backbone interact. energy: -0.640 local terms energy: -255.020136 where: bonds (distance) C4'-P energy: -53.835 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -56.528 flat angles P-C4'-P energy: -36.239 tors. eta vs tors. theta energy: -54.450 Dist. restrs. and SS energy: -144.000 (S_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: 340 Temperature: 1.250000 Total energy: -796.017887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.017887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.217887 (E_RNA) where: Base-Base interactions energy: -419.536 where: short stacking energy: -177.333 Base-Backbone interact. energy: -2.044 local terms energy: -237.638079 where: bonds (distance) C4'-P energy: -48.783 bonds (distance) P-C4' energy: -56.677 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -779.411306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.411306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.811306 (E_RNA) where: Base-Base interactions energy: -413.796 where: short stacking energy: -179.321 Base-Backbone interact. energy: -1.161 local terms energy: -225.854079 where: bonds (distance) C4'-P energy: -46.350 bonds (distance) P-C4' energy: -53.328 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -760.503977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.503977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.303977 (E_RNA) where: Base-Base interactions energy: -412.601 where: short stacking energy: -164.440 Base-Backbone interact. energy: 2.192 local terms energy: -207.894436 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -51.624 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1102.057088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.057088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.857088 (E_RNA) where: Base-Base interactions energy: -630.001 where: short stacking energy: -267.414 Base-Backbone interact. energy: -3.282 local terms energy: -326.574663 where: bonds (distance) C4'-P energy: -61.203 bonds (distance) P-C4' energy: -64.596 flat angles C4'-P-C4' energy: -65.478 flat angles P-C4'-P energy: -48.699 tors. eta vs tors. theta energy: -86.599 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1050.222370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.222370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.222370 (E_RNA) where: Base-Base interactions energy: -612.267 where: short stacking energy: -277.430 Base-Backbone interact. energy: 0.441 local terms energy: -294.395934 where: bonds (distance) C4'-P energy: -53.223 bonds (distance) P-C4' energy: -60.326 flat angles C4'-P-C4' energy: -64.203 flat angles P-C4'-P energy: -45.349 tors. eta vs tors. theta energy: -71.295 Dist. restrs. and SS energy: -144.000 (S_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: 341 Temperature: 1.000000 Total energy: -1006.704603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.704603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.504603 (E_RNA) where: Base-Base interactions energy: -605.331 where: short stacking energy: -257.318 Base-Backbone interact. energy: -0.068 local terms energy: -259.105624 where: bonds (distance) C4'-P energy: -57.475 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -39.257 tors. eta vs tors. theta energy: -66.523 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -991.393764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.393764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.993764 (E_RNA) where: Base-Base interactions energy: -575.927 where: short stacking energy: -241.449 Base-Backbone interact. energy: -0.081 local terms energy: -274.985381 where: bonds (distance) C4'-P energy: -57.324 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -68.613 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -69.981 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -921.686699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.686699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.686699 (E_RNA) where: Base-Base interactions energy: -515.501 where: short stacking energy: -213.138 Base-Backbone interact. energy: -0.938 local terms energy: -261.247686 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -52.035 flat angles C4'-P-C4' energy: -67.481 flat angles P-C4'-P energy: -35.334 tors. eta vs tors. theta energy: -65.898 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -878.839816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.839816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.839816 (E_RNA) where: Base-Base interactions energy: -495.343 where: short stacking energy: -220.965 Base-Backbone interact. energy: 0.675 local terms energy: -240.172416 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -57.554 Dist. restrs. and SS energy: -144.000 (S_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: 341 Temperature: 1.200000 Total energy: -825.738990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.738990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.738990 (E_RNA) where: Base-Base interactions energy: -427.110 where: short stacking energy: -195.663 Base-Backbone interact. energy: -1.192 local terms energy: -253.437192 where: bonds (distance) C4'-P energy: -50.145 bonds (distance) P-C4' energy: -54.421 flat angles C4'-P-C4' energy: -53.270 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -58.321 Dist. restrs. and SS energy: -144.000 (S_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: 341 Temperature: 1.250000 Total energy: -789.681366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.681366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.481366 (E_RNA) where: Base-Base interactions energy: -427.529 where: short stacking energy: -179.653 Base-Backbone interact. energy: 1.166 local terms energy: -221.118622 where: bonds (distance) C4'-P energy: -47.738 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -50.747 flat angles P-C4'-P energy: -35.822 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -769.207555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.207555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.807555 (E_RNA) where: Base-Base interactions energy: -426.763 where: short stacking energy: -193.011 Base-Backbone interact. energy: -0.676 local terms energy: -201.368803 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: -140.400 (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: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -761.529711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.529711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.129711 (E_RNA) where: Base-Base interactions energy: -405.760 where: short stacking energy: -174.722 Base-Backbone interact. energy: 2.925 local terms energy: -218.294513 where: bonds (distance) C4'-P energy: -56.512 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1098.004377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.004377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.604377 (E_RNA) where: Base-Base interactions energy: -641.149 where: short stacking energy: -300.828 Base-Backbone interact. energy: -0.046 local terms energy: -316.408993 where: bonds (distance) C4'-P energy: -52.839 bonds (distance) P-C4' energy: -57.175 flat angles C4'-P-C4' energy: -70.388 flat angles P-C4'-P energy: -44.757 tors. eta vs tors. theta energy: -91.250 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1053.468890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.468890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.268890 (E_RNA) where: Base-Base interactions energy: -604.221 where: short stacking energy: -278.394 Base-Backbone interact. energy: -0.596 local terms energy: -306.452048 where: bonds (distance) C4'-P energy: -57.854 bonds (distance) P-C4' energy: -55.186 flat angles C4'-P-C4' energy: -64.210 flat angles P-C4'-P energy: -44.022 tors. eta vs tors. theta energy: -85.179 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1022.666172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.666172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.866172 (E_RNA) where: Base-Base interactions energy: -585.646 where: short stacking energy: -265.461 Base-Backbone interact. energy: 2.002 local terms energy: -302.222429 where: bonds (distance) C4'-P energy: -59.016 bonds (distance) P-C4' energy: -56.015 flat angles C4'-P-C4' energy: -63.013 flat angles P-C4'-P energy: -46.814 tors. eta vs tors. theta energy: -77.364 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -997.543167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.543167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.343167 (E_RNA) where: Base-Base interactions energy: -575.488 where: short stacking energy: -244.207 Base-Backbone interact. energy: -0.249 local terms energy: -279.606681 where: bonds (distance) C4'-P energy: -61.692 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -65.409 flat angles P-C4'-P energy: -40.832 tors. eta vs tors. theta energy: -69.899 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -936.619592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.619592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.219592 (E_RNA) where: Base-Base interactions energy: -531.241 where: short stacking energy: -234.968 Base-Backbone interact. energy: 0.521 local terms energy: -265.499664 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -59.149 flat angles P-C4'-P energy: -38.158 tors. eta vs tors. theta energy: -72.809 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -895.744758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.744758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.344758 (E_RNA) where: Base-Base interactions energy: -516.843 where: short stacking energy: -209.679 Base-Backbone interact. energy: -0.896 local terms energy: -237.605568 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -57.230 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -37.696 tors. eta vs tors. theta energy: -59.985 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -808.678349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.678349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.678349 (E_RNA) where: Base-Base interactions energy: -428.936 where: short stacking energy: -178.564 Base-Backbone interact. energy: 3.460 local terms energy: -239.202052 where: bonds (distance) C4'-P energy: -53.546 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -38.474 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -783.985255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.985255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.385255 (E_RNA) where: Base-Base interactions energy: -422.674 where: short stacking energy: -185.715 Base-Backbone interact. energy: -1.396 local terms energy: -221.314759 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -50.680 flat angles P-C4'-P energy: -40.274 tors. eta vs tors. theta energy: -45.469 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -802.557004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.557004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.557004 (E_RNA) where: Base-Base interactions energy: -422.277 where: short stacking energy: -170.354 Base-Backbone interact. energy: 0.669 local terms energy: -236.948883 where: bonds (distance) C4'-P energy: -49.080 bonds (distance) P-C4' energy: -54.338 flat angles C4'-P-C4' energy: -52.333 flat angles P-C4'-P energy: -37.023 tors. eta vs tors. theta energy: -44.176 Dist. restrs. and SS energy: -144.000 (S_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: 342 Temperature: 1.350000 Total energy: -748.923476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.923476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.523476 (E_RNA) where: Base-Base interactions energy: -433.707 where: short stacking energy: -174.432 Base-Backbone interact. energy: 1.138 local terms energy: -175.954523 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -47.299 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1076.770143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.770143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.570143 (E_RNA) where: Base-Base interactions energy: -635.028 where: short stacking energy: -290.840 Base-Backbone interact. energy: -0.963 local terms energy: -298.578325 where: bonds (distance) C4'-P energy: -58.477 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -63.260 flat angles P-C4'-P energy: -42.677 tors. eta vs tors. theta energy: -84.697 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1073.611521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.611521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.611521 (E_RNA) where: Base-Base interactions energy: -623.911 where: short stacking energy: -276.456 Base-Backbone interact. energy: -0.324 local terms energy: -305.375599 where: bonds (distance) C4'-P energy: -54.743 bonds (distance) P-C4' energy: -53.611 flat angles C4'-P-C4' energy: -66.175 flat angles P-C4'-P energy: -44.400 tors. eta vs tors. theta energy: -86.448 Dist. restrs. and SS energy: -144.000 (S_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: 343 Temperature: 1.000000 Total energy: -1024.697175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.697175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.497175 (E_RNA) where: Base-Base interactions energy: -582.082 where: short stacking energy: -263.082 Base-Backbone interact. energy: 5.279 local terms energy: -305.694273 where: bonds (distance) C4'-P energy: -56.696 bonds (distance) P-C4' energy: -60.614 flat angles C4'-P-C4' energy: -62.136 flat angles P-C4'-P energy: -48.818 tors. eta vs tors. theta energy: -77.430 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -988.440261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.440261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.040261 (E_RNA) where: Base-Base interactions energy: -572.050 where: short stacking energy: -253.026 Base-Backbone interact. energy: 1.132 local terms energy: -277.122036 where: bonds (distance) C4'-P energy: -58.215 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -63.302 flat angles P-C4'-P energy: -41.074 tors. eta vs tors. theta energy: -69.370 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -925.937790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.937790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.137790 (E_RNA) where: Base-Base interactions energy: -510.387 where: short stacking energy: -228.937 Base-Backbone interact. energy: -0.634 local terms energy: -278.116957 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -52.035 flat angles C4'-P-C4' energy: -60.303 flat angles P-C4'-P energy: -50.836 tors. eta vs tors. theta energy: -65.325 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -895.401545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.401545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.201545 (E_RNA) where: Base-Base interactions energy: -505.162 where: short stacking energy: -219.684 Base-Backbone interact. energy: -1.221 local terms energy: -246.818715 where: bonds (distance) C4'-P energy: -51.446 bonds (distance) P-C4' energy: -51.076 flat angles C4'-P-C4' energy: -54.823 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -59.422 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -862.855069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.855069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.855069 (E_RNA) where: Base-Base interactions energy: -474.650 where: short stacking energy: -209.773 Base-Backbone interact. energy: 0.159 local terms energy: -244.363846 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -53.731 flat angles C4'-P-C4' energy: -57.568 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -58.194 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -818.871357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.871357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.871357 (E_RNA) where: Base-Base interactions energy: -439.031 where: short stacking energy: -200.094 Base-Backbone interact. energy: -0.708 local terms energy: -235.132339 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -55.463 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -40.695 tors. eta vs tors. theta energy: -45.092 Dist. restrs. and SS energy: -144.000 (S_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: 343 Temperature: 1.300000 Total energy: -790.869538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.869538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.469538 (E_RNA) where: Base-Base interactions energy: -429.680 where: short stacking energy: -187.758 Base-Backbone interact. energy: -0.528 local terms energy: -220.261546 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -51.932 flat angles C4'-P-C4' energy: -49.351 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -52.511 Dist. restrs. and SS energy: -140.400 (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: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -763.560347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.560347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.760347 (E_RNA) where: Base-Base interactions energy: -414.211 where: short stacking energy: -151.980 Base-Backbone interact. energy: -1.192 local terms energy: -211.357529 where: bonds (distance) C4'-P energy: -44.120 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -52.518 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1094.951650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.951650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.951650 (E_RNA) where: Base-Base interactions energy: -620.310 where: short stacking energy: -282.854 Base-Backbone interact. energy: -0.586 local terms energy: -330.055660 where: bonds (distance) C4'-P energy: -59.779 bonds (distance) P-C4' energy: -65.767 flat angles C4'-P-C4' energy: -68.201 flat angles P-C4'-P energy: -47.315 tors. eta vs tors. theta energy: -88.993 Dist. restrs. and SS energy: -144.000 (S_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: 344 Temperature: 0.950000 Total energy: -1072.372483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.372483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.172483 (E_RNA) where: Base-Base interactions energy: -607.678 where: short stacking energy: -280.346 Base-Backbone interact. energy: -1.353 local terms energy: -321.140912 where: bonds (distance) C4'-P energy: -52.293 bonds (distance) P-C4' energy: -55.660 flat angles C4'-P-C4' energy: -74.415 flat angles P-C4'-P energy: -49.692 tors. eta vs tors. theta energy: -89.081 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1021.044462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.044462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.844462 (E_RNA) where: Base-Base interactions energy: -593.027 where: short stacking energy: -257.767 Base-Backbone interact. energy: -1.799 local terms energy: -284.018597 where: bonds (distance) C4'-P energy: -63.269 bonds (distance) P-C4' energy: -55.314 flat angles C4'-P-C4' energy: -61.487 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: -71.021 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -993.602464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.602464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.602464 (E_RNA) where: Base-Base interactions energy: -564.548 where: short stacking energy: -252.128 Base-Backbone interact. energy: 3.247 local terms energy: -288.301190 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -59.626 flat angles C4'-P-C4' energy: -59.133 flat angles P-C4'-P energy: -48.858 tors. eta vs tors. theta energy: -77.618 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -901.974972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.974972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.974972 (E_RNA) where: Base-Base interactions energy: -494.895 where: short stacking energy: -218.318 Base-Backbone interact. energy: -0.814 local terms energy: -262.266175 where: bonds (distance) C4'-P energy: -53.557 bonds (distance) P-C4' energy: -54.597 flat angles C4'-P-C4' energy: -56.739 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -63.890 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -862.200003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.200003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.200003 (E_RNA) where: Base-Base interactions energy: -463.758 where: short stacking energy: -196.747 Base-Backbone interact. energy: -0.549 local terms energy: -253.892741 where: bonds (distance) C4'-P energy: -55.368 bonds (distance) P-C4' energy: -55.488 flat angles C4'-P-C4' energy: -60.391 flat angles P-C4'-P energy: -37.538 tors. eta vs tors. theta energy: -45.108 Dist. restrs. and SS energy: -144.000 (S_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: 344 Temperature: 1.200000 Total energy: -852.355593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.355593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.955593 (E_RNA) where: Base-Base interactions energy: -483.652 where: short stacking energy: -217.514 Base-Backbone interact. energy: 3.830 local terms energy: -232.133786 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -50.176 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -54.340 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -816.354559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.354559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.954559 (E_RNA) where: Base-Base interactions energy: -478.921 where: short stacking energy: -204.203 Base-Backbone interact. energy: -1.544 local terms energy: -195.490089 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -776.006499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.006499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.606499 (E_RNA) where: Base-Base interactions energy: -410.006 where: short stacking energy: -173.705 Base-Backbone interact. energy: 0.057 local terms energy: -225.657317 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -50.624 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -42.227 Dist. restrs. and SS energy: -140.400 (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: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -738.713630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.713630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.313630 (E_RNA) where: Base-Base interactions energy: -399.690 where: short stacking energy: -157.676 Base-Backbone interact. energy: -0.062 local terms energy: -198.562356 where: bonds (distance) C4'-P energy: -54.894 bonds (distance) P-C4' energy: -43.571 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -31.367 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1057.040998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.040998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.840998 (E_RNA) where: Base-Base interactions energy: -620.845 where: short stacking energy: -289.289 Base-Backbone interact. energy: 0.554 local terms energy: -294.549821 where: bonds (distance) C4'-P energy: -53.367 bonds (distance) P-C4' energy: -54.202 flat angles C4'-P-C4' energy: -63.773 flat angles P-C4'-P energy: -40.260 tors. eta vs tors. theta energy: -82.947 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1067.865794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.865794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.265794 (E_RNA) where: Base-Base interactions energy: -623.866 where: short stacking energy: -291.670 Base-Backbone interact. energy: 0.208 local terms energy: -305.608686 where: bonds (distance) C4'-P energy: -52.393 bonds (distance) P-C4' energy: -52.771 flat angles C4'-P-C4' energy: -66.015 flat angles P-C4'-P energy: -41.730 tors. eta vs tors. theta energy: -92.700 Dist. restrs. and SS energy: -138.600 (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: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1014.471681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.471681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.271681 (E_RNA) where: Base-Base interactions energy: -591.908 where: short stacking energy: -248.708 Base-Backbone interact. energy: -0.631 local terms energy: -279.732937 where: bonds (distance) C4'-P energy: -58.875 bonds (distance) P-C4' energy: -54.228 flat angles C4'-P-C4' energy: -54.882 flat angles P-C4'-P energy: -39.386 tors. eta vs tors. theta energy: -72.362 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -972.669271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.669271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.269271 (E_RNA) where: Base-Base interactions energy: -552.331 where: short stacking energy: -251.719 Base-Backbone interact. energy: -0.316 local terms energy: -279.621702 where: bonds (distance) C4'-P energy: -51.693 bonds (distance) P-C4' energy: -52.363 flat angles C4'-P-C4' energy: -61.158 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -71.574 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -895.697065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.697065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.497065 (E_RNA) where: Base-Base interactions energy: -490.889 where: short stacking energy: -209.388 Base-Backbone interact. energy: -0.583 local terms energy: -262.024714 where: bonds (distance) C4'-P energy: -54.061 bonds (distance) P-C4' energy: -54.363 flat angles C4'-P-C4' energy: -50.521 flat angles P-C4'-P energy: -42.392 tors. eta vs tors. theta energy: -60.688 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -868.067992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.067992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.867992 (E_RNA) where: Base-Base interactions energy: -496.881 where: short stacking energy: -224.279 Base-Backbone interact. energy: -0.246 local terms energy: -237.741052 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -60.326 flat angles C4'-P-C4' energy: -50.819 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -821.157039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.157039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.557039 (E_RNA) where: Base-Base interactions energy: -431.383 where: short stacking energy: -199.145 Base-Backbone interact. energy: -0.445 local terms energy: -250.729299 where: bonds (distance) C4'-P energy: -44.994 bonds (distance) P-C4' energy: -53.303 flat angles C4'-P-C4' energy: -54.939 flat angles P-C4'-P energy: -38.192 tors. eta vs tors. theta energy: -59.301 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -775.187730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.187730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.787730 (E_RNA) where: Base-Base interactions energy: -415.055 where: short stacking energy: -172.075 Base-Backbone interact. energy: 5.733 local terms energy: -225.465202 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -56.489 flat angles C4'-P-C4' energy: -44.751 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -793.162537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.162537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.162537 (E_RNA) where: Base-Base interactions energy: -424.017 where: short stacking energy: -200.972 Base-Backbone interact. energy: -0.810 local terms energy: -233.335317 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -60.053 Dist. restrs. and SS energy: -135.000 (S_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: 345 Temperature: 1.350000 Total energy: -729.547344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.547344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.747344 (E_RNA) where: Base-Base interactions energy: -398.162 where: short stacking energy: -174.046 Base-Backbone interact. energy: 3.326 local terms energy: -197.911422 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -53.422 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1077.684627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.684627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.284627 (E_RNA) where: Base-Base interactions energy: -614.002 where: short stacking energy: -279.399 Base-Backbone interact. energy: -0.425 local terms energy: -322.858186 where: bonds (distance) C4'-P energy: -63.169 bonds (distance) P-C4' energy: -61.785 flat angles C4'-P-C4' energy: -67.233 flat angles P-C4'-P energy: -42.324 tors. eta vs tors. theta energy: -88.348 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1057.014094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.014094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.014094 (E_RNA) where: Base-Base interactions energy: -618.492 where: short stacking energy: -276.784 Base-Backbone interact. energy: -0.738 local terms energy: -293.783575 where: bonds (distance) C4'-P energy: -61.052 bonds (distance) P-C4' energy: -50.771 flat angles C4'-P-C4' energy: -55.176 flat angles P-C4'-P energy: -43.694 tors. eta vs tors. theta energy: -83.091 Dist. restrs. and SS energy: -144.000 (S_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: 346 Temperature: 1.000000 Total energy: -1008.889688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.889688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.489688 (E_RNA) where: Base-Base interactions energy: -611.206 where: short stacking energy: -249.340 Base-Backbone interact. energy: -0.627 local terms energy: -256.656760 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -55.865 flat angles C4'-P-C4' energy: -62.904 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -63.961 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1003.391514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.391514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.791514 (E_RNA) where: Base-Base interactions energy: -568.549 where: short stacking energy: -266.751 Base-Backbone interact. energy: -0.254 local terms energy: -295.988737 where: bonds (distance) C4'-P energy: -58.673 bonds (distance) P-C4' energy: -55.509 flat angles C4'-P-C4' energy: -59.538 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -89.622 Dist. restrs. and SS energy: -138.600 (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: 346 Temperature: 1.100000 Total energy: -943.529703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.529703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.929703 (E_RNA) where: Base-Base interactions energy: -540.336 where: short stacking energy: -229.133 Base-Backbone interact. energy: 0.771 local terms energy: -265.365169 where: bonds (distance) C4'-P energy: -51.714 bonds (distance) P-C4' energy: -52.636 flat angles C4'-P-C4' energy: -55.304 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -71.867 Dist. restrs. and SS energy: -138.600 (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: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -888.510818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.510818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.510818 (E_RNA) where: Base-Base interactions energy: -487.261 where: short stacking energy: -218.860 Base-Backbone interact. energy: -0.036 local terms energy: -257.213797 where: bonds (distance) C4'-P energy: -59.321 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -51.147 flat angles P-C4'-P energy: -34.322 tors. eta vs tors. theta energy: -64.794 Dist. restrs. and SS energy: -144.000 (S_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: 346 Temperature: 1.200000 Total energy: -812.410900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.410900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.210900 (E_RNA) where: Base-Base interactions energy: -441.389 where: short stacking energy: -178.442 Base-Backbone interact. energy: 0.034 local terms energy: -228.855499 where: bonds (distance) C4'-P energy: -50.468 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -51.152 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: -142.200 (S_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: 346 Temperature: 1.250000 Total energy: -770.919313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.919313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.719313 (E_RNA) where: Base-Base interactions energy: -426.881 where: short stacking energy: -170.552 Base-Backbone interact. energy: -0.394 local terms energy: -201.444643 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -50.445 flat angles C4'-P-C4' energy: -51.500 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -30.828 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -835.771459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.771459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.571459 (E_RNA) where: Base-Base interactions energy: -461.955 where: short stacking energy: -208.324 Base-Backbone interact. energy: -0.265 local terms energy: -231.352115 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -48.869 flat angles C4'-P-C4' energy: -56.271 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -59.567 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -737.361392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.361392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.361392 (E_RNA) where: Base-Base interactions energy: -405.427 where: short stacking energy: -163.654 Base-Backbone interact. energy: -0.958 local terms energy: -186.976942 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -48.447 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -29.744 Dist. restrs. and SS energy: -144.000 (S_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: 347 Temperature: 0.900000 Total energy: -1074.731723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.731723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.731723 (E_RNA) where: Base-Base interactions energy: -636.227 where: short stacking energy: -296.341 Base-Backbone interact. energy: -1.010 local terms energy: -293.494636 where: bonds (distance) C4'-P energy: -55.760 bonds (distance) P-C4' energy: -54.999 flat angles C4'-P-C4' energy: -58.935 flat angles P-C4'-P energy: -45.169 tors. eta vs tors. theta energy: -78.632 Dist. restrs. and SS energy: -144.000 (S_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: 347 Temperature: 0.950000 Total energy: -1036.231036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.231036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.231036 (E_RNA) where: Base-Base interactions energy: -611.271 where: short stacking energy: -250.067 Base-Backbone interact. energy: 0.991 local terms energy: -281.950997 where: bonds (distance) C4'-P energy: -54.833 bonds (distance) P-C4' energy: -56.914 flat angles C4'-P-C4' energy: -55.922 flat angles P-C4'-P energy: -40.799 tors. eta vs tors. theta energy: -73.483 Dist. restrs. and SS energy: -144.000 (S_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: 347 Temperature: 1.000000 Total energy: -1000.750261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.750261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.350261 (E_RNA) where: Base-Base interactions energy: -585.481 where: short stacking energy: -256.304 Base-Backbone interact. energy: -0.056 local terms energy: -274.813114 where: bonds (distance) C4'-P energy: -55.723 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -54.266 flat angles P-C4'-P energy: -42.085 tors. eta vs tors. theta energy: -79.961 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -988.206435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.206435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.806435 (E_RNA) where: Base-Base interactions energy: -549.324 where: short stacking energy: -247.451 Base-Backbone interact. energy: 0.647 local terms energy: -299.129291 where: bonds (distance) C4'-P energy: -56.397 bonds (distance) P-C4' energy: -58.727 flat angles C4'-P-C4' energy: -62.179 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: -82.371 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -947.710221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.710221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.510221 (E_RNA) where: Base-Base interactions energy: -537.151 where: short stacking energy: -241.047 Base-Backbone interact. energy: 0.527 local terms energy: -268.885382 where: bonds (distance) C4'-P energy: -53.297 bonds (distance) P-C4' energy: -57.664 flat angles C4'-P-C4' energy: -55.239 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -69.433 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -897.763661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.763661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.563661 (E_RNA) where: Base-Base interactions energy: -500.742 where: short stacking energy: -225.014 Base-Backbone interact. energy: -0.365 local terms energy: -254.457440 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -53.073 flat angles C4'-P-C4' energy: -58.212 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -67.817 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -801.823088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.823088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.023088 (E_RNA) where: Base-Base interactions energy: -430.201 where: short stacking energy: -193.996 Base-Backbone interact. energy: 1.410 local terms energy: -236.231629 where: bonds (distance) C4'-P energy: -52.750 bonds (distance) P-C4' energy: -50.203 flat angles C4'-P-C4' energy: -48.748 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -787.866253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.866253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.066253 (E_RNA) where: Base-Base interactions energy: -440.451 where: short stacking energy: -185.635 Base-Backbone interact. energy: 0.337 local terms energy: -219.951863 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -37.101 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: -127.800 (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: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -762.804823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.804823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.204823 (E_RNA) where: Base-Base interactions energy: -440.422 where: short stacking energy: -168.615 Base-Backbone interact. energy: -0.903 local terms energy: -182.879991 where: bonds (distance) C4'-P energy: -48.444 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -29.461 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -732.829464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.829464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.629464 (E_RNA) where: Base-Base interactions energy: -393.922 where: short stacking energy: -155.768 Base-Backbone interact. energy: 0.761 local terms energy: -206.469157 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -45.987 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1090.659767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.659767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.259767 (E_RNA) where: Base-Base interactions energy: -638.795 where: short stacking energy: -286.833 Base-Backbone interact. energy: -1.497 local terms energy: -309.967588 where: bonds (distance) C4'-P energy: -55.120 bonds (distance) P-C4' energy: -60.759 flat angles C4'-P-C4' energy: -67.278 flat angles P-C4'-P energy: -45.488 tors. eta vs tors. theta energy: -81.322 Dist. restrs. and SS energy: -140.400 (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: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1071.421322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.421322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.421322 (E_RNA) where: Base-Base interactions energy: -627.368 where: short stacking energy: -262.512 Base-Backbone interact. energy: -0.789 local terms energy: -299.264116 where: bonds (distance) C4'-P energy: -58.870 bonds (distance) P-C4' energy: -62.340 flat angles C4'-P-C4' energy: -63.174 flat angles P-C4'-P energy: -43.053 tors. eta vs tors. theta energy: -71.828 Dist. restrs. and SS energy: -144.000 (S_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: 348 Temperature: 1.000000 Total energy: -1008.251978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.251978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.851978 (E_RNA) where: Base-Base interactions energy: -571.303 where: short stacking energy: -237.917 Base-Backbone interact. energy: -1.606 local terms energy: -294.942283 where: bonds (distance) C4'-P energy: -60.733 bonds (distance) P-C4' energy: -61.631 flat angles C4'-P-C4' energy: -62.514 flat angles P-C4'-P energy: -40.852 tors. eta vs tors. theta energy: -69.213 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -995.819345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.819345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.819345 (E_RNA) where: Base-Base interactions energy: -571.894 where: short stacking energy: -261.152 Base-Backbone interact. energy: -0.376 local terms energy: -279.549858 where: bonds (distance) C4'-P energy: -55.158 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -60.739 flat angles P-C4'-P energy: -42.619 tors. eta vs tors. theta energy: -76.239 Dist. restrs. and SS energy: -144.000 (S_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: 348 Temperature: 1.100000 Total energy: -928.582928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.582928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.382928 (E_RNA) where: Base-Base interactions energy: -505.938 where: short stacking energy: -226.168 Base-Backbone interact. energy: -0.030 local terms energy: -280.414538 where: bonds (distance) C4'-P energy: -54.383 bonds (distance) P-C4' energy: -59.246 flat angles C4'-P-C4' energy: -62.306 flat angles P-C4'-P energy: -35.905 tors. eta vs tors. theta energy: -68.573 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -902.807055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.807055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.007055 (E_RNA) where: Base-Base interactions energy: -501.702 where: short stacking energy: -212.188 Base-Backbone interact. energy: -1.091 local terms energy: -263.214198 where: bonds (distance) C4'-P energy: -44.939 bonds (distance) P-C4' energy: -57.055 flat angles C4'-P-C4' energy: -62.678 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -62.664 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -839.339177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.339177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.739177 (E_RNA) where: Base-Base interactions energy: -458.961 where: short stacking energy: -202.218 Base-Backbone interact. energy: -0.752 local terms energy: -241.026794 where: bonds (distance) C4'-P energy: -52.366 bonds (distance) P-C4' energy: -53.025 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -53.745 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -784.271730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.271730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.271730 (E_RNA) where: Base-Base interactions energy: -427.823 where: short stacking energy: -202.907 Base-Backbone interact. energy: -1.639 local terms energy: -210.809616 where: bonds (distance) C4'-P energy: -48.509 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: -144.000 (S_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: 348 Temperature: 1.300000 Total energy: -764.617103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.617103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.217103 (E_RNA) where: Base-Base interactions energy: -411.781 where: short stacking energy: -170.559 Base-Backbone interact. energy: 3.274 local terms energy: -215.710463 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -51.874 flat angles C4'-P-C4' energy: -48.672 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -767.578132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.578132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.578132 (E_RNA) where: Base-Base interactions energy: -401.732 where: short stacking energy: -164.856 Base-Backbone interact. energy: -0.904 local terms energy: -220.941816 where: bonds (distance) C4'-P energy: -50.763 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -40.657 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: -144.000 (S_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: 349 Temperature: 0.900000 Total energy: -1097.572934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.572934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.572934 (E_RNA) where: Base-Base interactions energy: -632.534 where: short stacking energy: -302.263 Base-Backbone interact. energy: -3.432 local terms energy: -317.607649 where: bonds (distance) C4'-P energy: -56.362 bonds (distance) P-C4' energy: -53.403 flat angles C4'-P-C4' energy: -70.757 flat angles P-C4'-P energy: -45.687 tors. eta vs tors. theta energy: -91.398 Dist. restrs. and SS energy: -144.000 (S_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: 349 Temperature: 0.950000 Total energy: -1054.878325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.878325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.678325 (E_RNA) where: Base-Base interactions energy: -628.826 where: short stacking energy: -247.718 Base-Backbone interact. energy: 0.114 local terms energy: -283.966515 where: bonds (distance) C4'-P energy: -55.732 bonds (distance) P-C4' energy: -60.176 flat angles C4'-P-C4' energy: -56.551 flat angles P-C4'-P energy: -40.632 tors. eta vs tors. theta energy: -70.875 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1005.682154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.682154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.882154 (E_RNA) where: Base-Base interactions energy: -592.080 where: short stacking energy: -261.590 Base-Backbone interact. energy: -0.941 local terms energy: -275.861235 where: bonds (distance) C4'-P energy: -54.011 bonds (distance) P-C4' energy: -51.307 flat angles C4'-P-C4' energy: -59.685 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -75.170 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -968.208745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.208745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.208745 (E_RNA) where: Base-Base interactions energy: -548.256 where: short stacking energy: -256.553 Base-Backbone interact. energy: -1.241 local terms energy: -274.711605 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -57.381 flat angles C4'-P-C4' energy: -67.112 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -65.859 Dist. restrs. and SS energy: -144.000 (S_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: 349 Temperature: 1.100000 Total energy: -933.626058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.626058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.226058 (E_RNA) where: Base-Base interactions energy: -518.347 where: short stacking energy: -230.072 Base-Backbone interact. energy: 0.101 local terms energy: -274.980101 where: bonds (distance) C4'-P energy: -58.278 bonds (distance) P-C4' energy: -56.413 flat angles C4'-P-C4' energy: -53.540 flat angles P-C4'-P energy: -39.819 tors. eta vs tors. theta energy: -66.930 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -883.829354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.829354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.229354 (E_RNA) where: Base-Base interactions energy: -487.175 where: short stacking energy: -203.696 Base-Backbone interact. energy: -1.357 local terms energy: -256.696739 where: bonds (distance) C4'-P energy: -58.272 bonds (distance) P-C4' energy: -63.191 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -41.051 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -855.856855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.856855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.456855 (E_RNA) where: Base-Base interactions energy: -474.752 where: short stacking energy: -208.368 Base-Backbone interact. energy: -0.468 local terms energy: -240.236639 where: bonds (distance) C4'-P energy: -56.330 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -57.733 Dist. restrs. and SS energy: -140.400 (S_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: 349 Temperature: 1.250000 Total energy: -767.198662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.198662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.798662 (E_RNA) where: Base-Base interactions energy: -432.793 where: short stacking energy: -163.870 Base-Backbone interact. energy: -0.250 local terms energy: -193.755054 where: bonds (distance) C4'-P energy: -48.543 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -768.250729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.250729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.050729 (E_RNA) where: Base-Base interactions energy: -411.235 where: short stacking energy: -165.846 Base-Backbone interact. energy: 2.072 local terms energy: -216.887484 where: bonds (distance) C4'-P energy: -45.586 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -57.977 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -701.628771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.628771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.228771 (E_RNA) where: Base-Base interactions energy: -379.080 where: short stacking energy: -153.497 Base-Backbone interact. energy: 0.098 local terms energy: -182.246569 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -28.968 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1092.014002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.014002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.814002 (E_RNA) where: Base-Base interactions energy: -646.460 where: short stacking energy: -289.342 Base-Backbone interact. energy: -1.185 local terms energy: -302.168541 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -61.672 flat angles C4'-P-C4' energy: -60.261 flat angles P-C4'-P energy: -41.079 tors. eta vs tors. theta energy: -92.981 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1030.307170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.307170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.107170 (E_RNA) where: Base-Base interactions energy: -604.129 where: short stacking energy: -246.741 Base-Backbone interact. energy: -0.179 local terms energy: -283.799045 where: bonds (distance) C4'-P energy: -59.248 bonds (distance) P-C4' energy: -53.899 flat angles C4'-P-C4' energy: -62.512 flat angles P-C4'-P energy: -40.497 tors. eta vs tors. theta energy: -67.643 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -993.407973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.407973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.407973 (E_RNA) where: Base-Base interactions energy: -571.292 where: short stacking energy: -256.298 Base-Backbone interact. energy: -0.998 local terms energy: -277.117290 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -53.544 flat angles C4'-P-C4' energy: -56.221 flat angles P-C4'-P energy: -41.962 tors. eta vs tors. theta energy: -76.444 Dist. restrs. and SS energy: -144.000 (S_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: 350 Temperature: 1.050000 Total energy: -974.412658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.412658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.012658 (E_RNA) where: Base-Base interactions energy: -561.499 where: short stacking energy: -242.461 Base-Backbone interact. energy: -0.174 local terms energy: -272.339288 where: bonds (distance) C4'-P energy: -54.325 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -51.721 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -78.172 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -942.288440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.288440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.688440 (E_RNA) where: Base-Base interactions energy: -521.045 where: short stacking energy: -236.351 Base-Backbone interact. energy: -0.559 local terms energy: -282.084116 where: bonds (distance) C4'-P energy: -54.995 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -59.773 flat angles P-C4'-P energy: -45.143 tors. eta vs tors. theta energy: -73.883 Dist. restrs. and SS energy: -138.600 (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: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -872.991089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.991089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.991089 (E_RNA) where: Base-Base interactions energy: -483.355 where: short stacking energy: -222.669 Base-Backbone interact. energy: -1.200 local terms energy: -244.436645 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -54.712 flat angles C4'-P-C4' energy: -47.925 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -58.178 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -887.373941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.373941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.173941 (E_RNA) where: Base-Base interactions energy: -511.128 where: short stacking energy: -214.704 Base-Backbone interact. energy: -0.709 local terms energy: -233.336632 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -60.598 Dist. restrs. and SS energy: -142.200 (S_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: -792.911250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.911250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.511250 (E_RNA) where: Base-Base interactions energy: -412.932 where: short stacking energy: -176.260 Base-Backbone interact. energy: 0.248 local terms energy: -239.827535 where: bonds (distance) C4'-P energy: -53.770 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -52.289 flat angles P-C4'-P energy: -43.551 tors. eta vs tors. theta energy: -42.330 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -771.454938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.454938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.054938 (E_RNA) where: Base-Base interactions energy: -429.028 where: short stacking energy: -183.698 Base-Backbone interact. energy: 0.156 local terms energy: -202.182906 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: -140.400 (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: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -748.891953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.891953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.291953 (E_RNA) where: Base-Base interactions energy: -410.249 where: short stacking energy: -171.887 Base-Backbone interact. energy: -0.645 local terms energy: -199.398577 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -50.228 flat angles C4'-P-C4' energy: -52.973 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -33.135 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1067.120779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.120779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.920779 (E_RNA) where: Base-Base interactions energy: -622.853 where: short stacking energy: -282.474 Base-Backbone interact. energy: -1.350 local terms energy: -300.717884 where: bonds (distance) C4'-P energy: -52.472 bonds (distance) P-C4' energy: -56.057 flat angles C4'-P-C4' energy: -65.302 flat angles P-C4'-P energy: -49.647 tors. eta vs tors. theta energy: -77.239 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1031.155220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.155220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.955220 (E_RNA) where: Base-Base interactions energy: -596.375 where: short stacking energy: -268.465 Base-Backbone interact. energy: -0.267 local terms energy: -292.313555 where: bonds (distance) C4'-P energy: -48.766 bonds (distance) P-C4' energy: -59.677 flat angles C4'-P-C4' energy: -62.160 flat angles P-C4'-P energy: -47.312 tors. eta vs tors. theta energy: -74.399 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1020.668084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.668084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.268084 (E_RNA) where: Base-Base interactions energy: -599.427 where: short stacking energy: -257.597 Base-Backbone interact. energy: 3.229 local terms energy: -284.070682 where: bonds (distance) C4'-P energy: -53.632 bonds (distance) P-C4' energy: -61.451 flat angles C4'-P-C4' energy: -63.679 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -70.115 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -975.620085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.620085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.420085 (E_RNA) where: Base-Base interactions energy: -551.403 where: short stacking energy: -246.808 Base-Backbone interact. energy: -0.518 local terms energy: -281.499870 where: bonds (distance) C4'-P energy: -53.885 bonds (distance) P-C4' energy: -52.488 flat angles C4'-P-C4' energy: -55.579 flat angles P-C4'-P energy: -48.744 tors. eta vs tors. theta energy: -70.804 Dist. restrs. and SS energy: -142.200 (S_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: 351 Temperature: 1.100000 Total energy: -880.952180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.952180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.752180 (E_RNA) where: Base-Base interactions energy: -488.067 where: short stacking energy: -216.625 Base-Backbone interact. energy: 0.866 local terms energy: -251.551604 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -62.219 flat angles C4'-P-C4' energy: -57.378 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -53.594 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -865.257262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.257262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.057262 (E_RNA) where: Base-Base interactions energy: -468.670 where: short stacking energy: -188.851 Base-Backbone interact. energy: -0.918 local terms energy: -253.468870 where: bonds (distance) C4'-P energy: -58.437 bonds (distance) P-C4' energy: -54.058 flat angles C4'-P-C4' energy: -57.296 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -44.358 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -848.014365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.014365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.014365 (E_RNA) where: Base-Base interactions energy: -458.511 where: short stacking energy: -205.412 Base-Backbone interact. energy: -0.123 local terms energy: -245.380362 where: bonds (distance) C4'-P energy: -52.995 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -50.320 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -55.009 Dist. restrs. and SS energy: -144.000 (S_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: 351 Temperature: 1.250000 Total energy: -828.733488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.733488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.333488 (E_RNA) where: Base-Base interactions energy: -468.811 where: short stacking energy: -178.076 Base-Backbone interact. energy: -0.272 local terms energy: -219.250092 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -777.491309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.491309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.891309 (E_RNA) where: Base-Base interactions energy: -399.369 where: short stacking energy: -153.521 Base-Backbone interact. energy: -0.727 local terms energy: -238.795966 where: bonds (distance) C4'-P energy: -51.620 bonds (distance) P-C4' energy: -56.173 flat angles C4'-P-C4' energy: -47.597 flat angles P-C4'-P energy: -42.049 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -744.823272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.823272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.623272 (E_RNA) where: Base-Base interactions energy: -402.865 where: short stacking energy: -162.643 Base-Backbone interact. energy: 5.317 local terms energy: -214.074750 where: bonds (distance) C4'-P energy: -52.414 bonds (distance) P-C4' energy: -37.015 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -36.012 tors. eta vs tors. theta energy: -41.860 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1078.733084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.733084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.133084 (E_RNA) where: Base-Base interactions energy: -634.685 where: short stacking energy: -272.024 Base-Backbone interact. energy: -0.718 local terms energy: -304.730706 where: bonds (distance) C4'-P energy: -57.063 bonds (distance) P-C4' energy: -57.427 flat angles C4'-P-C4' energy: -60.310 flat angles P-C4'-P energy: -44.400 tors. eta vs tors. theta energy: -85.530 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1035.594230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.594230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.594230 (E_RNA) where: Base-Base interactions energy: -582.243 where: short stacking energy: -259.033 Base-Backbone interact. energy: -0.772 local terms energy: -308.578931 where: bonds (distance) C4'-P energy: -56.314 bonds (distance) P-C4' energy: -62.785 flat angles C4'-P-C4' energy: -66.951 flat angles P-C4'-P energy: -46.689 tors. eta vs tors. theta energy: -75.840 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1018.179725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.179725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.179725 (E_RNA) where: Base-Base interactions energy: -596.705 where: short stacking energy: -257.574 Base-Backbone interact. energy: -0.124 local terms energy: -277.350692 where: bonds (distance) C4'-P energy: -50.887 bonds (distance) P-C4' energy: -49.330 flat angles C4'-P-C4' energy: -61.786 flat angles P-C4'-P energy: -43.187 tors. eta vs tors. theta energy: -72.161 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -978.567738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.567738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.367738 (E_RNA) where: Base-Base interactions energy: -550.178 where: short stacking energy: -254.278 Base-Backbone interact. energy: -1.008 local terms energy: -285.181782 where: bonds (distance) C4'-P energy: -55.282 bonds (distance) P-C4' energy: -56.940 flat angles C4'-P-C4' energy: -54.740 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -82.695 Dist. restrs. and SS energy: -142.200 (S_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: 352 Temperature: 1.100000 Total energy: -921.523573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.523573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.123572 (E_RNA) where: Base-Base interactions energy: -527.768 where: short stacking energy: -237.615 Base-Backbone interact. energy: -0.510 local terms energy: -252.845463 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -45.856 tors. eta vs tors. theta energy: -59.542 Dist. restrs. and SS energy: -140.400 (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: 352 Temperature: 1.150000 Total energy: -860.750814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.750814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.750814 (E_RNA) where: Base-Base interactions energy: -461.688 where: short stacking energy: -187.839 Base-Backbone interact. energy: -1.551 local terms energy: -253.511826 where: bonds (distance) C4'-P energy: -49.224 bonds (distance) P-C4' energy: -57.987 flat angles C4'-P-C4' energy: -59.140 flat angles P-C4'-P energy: -37.595 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: -144.000 (S_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: 352 Temperature: 1.200000 Total energy: -809.363127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.363127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.163127 (E_RNA) where: Base-Base interactions energy: -467.974 where: short stacking energy: -182.817 Base-Backbone interact. energy: -0.752 local terms energy: -207.437591 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -35.200 tors. eta vs tors. theta energy: -40.383 Dist. restrs. and SS energy: -133.200 (S_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: 352 Temperature: 1.250000 Total energy: -800.935284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.935284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.935284 (E_RNA) where: Base-Base interactions energy: -442.753 where: short stacking energy: -185.532 Base-Backbone interact. energy: -0.896 local terms energy: -222.285799 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -54.484 flat angles C4'-P-C4' energy: -56.621 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: -135.000 (S_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: 352 Temperature: 1.300000 Total energy: -823.182319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.182319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.982319 (E_RNA) where: Base-Base interactions energy: -442.384 where: short stacking energy: -195.515 Base-Backbone interact. energy: 3.692 local terms energy: -242.289607 where: bonds (distance) C4'-P energy: -51.407 bonds (distance) P-C4' energy: -54.903 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -53.641 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -760.560489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.560489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.560489 (E_RNA) where: Base-Base interactions energy: -410.608 where: short stacking energy: -162.928 Base-Backbone interact. energy: 5.754 local terms energy: -220.707003 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -56.063 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -33.548 Dist. restrs. and SS energy: -135.000 (S_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: 353 Temperature: 0.900000 Total energy: -1083.362792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.362792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.762792 (E_RNA) where: Base-Base interactions energy: -625.559 where: short stacking energy: -267.590 Base-Backbone interact. energy: -0.384 local terms energy: -318.819268 where: bonds (distance) C4'-P energy: -62.476 bonds (distance) P-C4' energy: -56.381 flat angles C4'-P-C4' energy: -62.126 flat angles P-C4'-P energy: -49.838 tors. eta vs tors. theta energy: -87.999 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1033.670508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.670508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.470508 (E_RNA) where: Base-Base interactions energy: -585.364 where: short stacking energy: -264.189 Base-Backbone interact. energy: -1.319 local terms energy: -304.787370 where: bonds (distance) C4'-P energy: -52.522 bonds (distance) P-C4' energy: -60.436 flat angles C4'-P-C4' energy: -64.220 flat angles P-C4'-P energy: -44.396 tors. eta vs tors. theta energy: -83.214 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1021.098364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.098364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.498364 (E_RNA) where: Base-Base interactions energy: -603.406 where: short stacking energy: -248.305 Base-Backbone interact. energy: -0.769 local terms energy: -278.323875 where: bonds (distance) C4'-P energy: -56.064 bonds (distance) P-C4' energy: -58.865 flat angles C4'-P-C4' energy: -62.695 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -73.062 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -987.277318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.277318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.877318 (E_RNA) where: Base-Base interactions energy: -568.761 where: short stacking energy: -257.837 Base-Backbone interact. energy: -0.609 local terms energy: -277.507721 where: bonds (distance) C4'-P energy: -54.508 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -63.099 flat angles P-C4'-P energy: -38.953 tors. eta vs tors. theta energy: -78.600 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -919.343249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.343249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.343249 (E_RNA) where: Base-Base interactions energy: -520.157 where: short stacking energy: -222.137 Base-Backbone interact. energy: -0.246 local terms energy: -254.939935 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -57.192 flat angles C4'-P-C4' energy: -55.098 flat angles P-C4'-P energy: -40.682 tors. eta vs tors. theta energy: -56.208 Dist. restrs. and SS energy: -144.000 (S_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: 353 Temperature: 1.150000 Total energy: -831.804390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.804390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.204390 (E_RNA) where: Base-Base interactions energy: -462.456 where: short stacking energy: -211.538 Base-Backbone interact. energy: -0.436 local terms energy: -230.312428 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -58.955 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -52.903 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -839.239410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.239410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.039410 (E_RNA) where: Base-Base interactions energy: -456.088 where: short stacking energy: -206.011 Base-Backbone interact. energy: 0.660 local terms energy: -241.611432 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -53.229 flat angles C4'-P-C4' energy: -49.532 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -54.914 Dist. restrs. and SS energy: -142.200 (S_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: 353 Temperature: 1.250000 Total energy: -844.415720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.415720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.215720 (E_RNA) where: Base-Base interactions energy: -466.503 where: short stacking energy: -205.814 Base-Backbone interact. energy: 0.066 local terms energy: -235.779042 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -53.263 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -63.021 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -761.250879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.250879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.250879 (E_RNA) where: Base-Base interactions energy: -400.967 where: short stacking energy: -164.830 Base-Backbone interact. energy: -0.283 local terms energy: -234.001263 where: bonds (distance) C4'-P energy: -49.055 bonds (distance) P-C4' energy: -59.073 flat angles C4'-P-C4' energy: -57.113 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: -126.000 (S_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: 353 Temperature: 1.350000 Total energy: -747.686653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.686653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.686653 (E_RNA) where: Base-Base interactions energy: -383.434 where: short stacking energy: -143.389 Base-Backbone interact. energy: 0.076 local terms energy: -220.328522 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -56.459 flat angles P-C4'-P energy: -37.668 tors. eta vs tors. theta energy: -30.858 Dist. restrs. and SS energy: -144.000 (S_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: 354 Temperature: 0.900000 Total energy: -1079.174680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.174680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.974680 (E_RNA) where: Base-Base interactions energy: -620.412 where: short stacking energy: -288.033 Base-Backbone interact. energy: -2.791 local terms energy: -313.772110 where: bonds (distance) C4'-P energy: -61.308 bonds (distance) P-C4' energy: -58.785 flat angles C4'-P-C4' energy: -65.850 flat angles P-C4'-P energy: -41.122 tors. eta vs tors. theta energy: -86.707 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1028.492288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.492288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.292288 (E_RNA) where: Base-Base interactions energy: -591.415 where: short stacking energy: -274.630 Base-Backbone interact. energy: -0.178 local terms energy: -294.699182 where: bonds (distance) C4'-P energy: -50.509 bonds (distance) P-C4' energy: -59.143 flat angles C4'-P-C4' energy: -64.693 flat angles P-C4'-P energy: -44.329 tors. eta vs tors. theta energy: -76.026 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1041.471800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.471800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.871800 (E_RNA) where: Base-Base interactions energy: -606.736 where: short stacking energy: -248.301 Base-Backbone interact. energy: -1.317 local terms energy: -294.818312 where: bonds (distance) C4'-P energy: -60.587 bonds (distance) P-C4' energy: -58.711 flat angles C4'-P-C4' energy: -62.445 flat angles P-C4'-P energy: -41.671 tors. eta vs tors. theta energy: -71.404 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -974.216514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.216514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.216514 (E_RNA) where: Base-Base interactions energy: -544.390 where: short stacking energy: -235.013 Base-Backbone interact. energy: -1.015 local terms energy: -284.812195 where: bonds (distance) C4'-P energy: -62.486 bonds (distance) P-C4' energy: -52.902 flat angles C4'-P-C4' energy: -61.778 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -70.646 Dist. restrs. and SS energy: -144.000 (S_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: 354 Temperature: 1.100000 Total energy: -960.052658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.052658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.852658 (E_RNA) where: Base-Base interactions energy: -541.882 where: short stacking energy: -259.594 Base-Backbone interact. energy: -0.199 local terms energy: -275.771397 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -51.372 flat angles C4'-P-C4' energy: -60.042 flat angles P-C4'-P energy: -40.406 tors. eta vs tors. theta energy: -75.892 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -824.230578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.230578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.030578 (E_RNA) where: Base-Base interactions energy: -447.094 where: short stacking energy: -199.066 Base-Backbone interact. energy: -1.698 local terms energy: -233.238284 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -36.755 flat angles C4'-P-C4' energy: -58.590 flat angles P-C4'-P energy: -43.135 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -920.041849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.041849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.841849 (E_RNA) where: Base-Base interactions energy: -529.987 where: short stacking energy: -226.173 Base-Backbone interact. energy: 4.237 local terms energy: -252.092282 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -56.107 flat angles C4'-P-C4' energy: -59.056 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -65.499 Dist. restrs. and SS energy: -142.200 (S_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: 354 Temperature: 1.250000 Total energy: -821.631069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.631069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.431069 (E_RNA) where: Base-Base interactions energy: -459.461 where: short stacking energy: -195.132 Base-Backbone interact. energy: -2.179 local terms energy: -217.791351 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -57.768 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -769.955562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.955562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.755562 (E_RNA) where: Base-Base interactions energy: -407.641 where: short stacking energy: -151.408 Base-Backbone interact. energy: -0.769 local terms energy: -219.345625 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -55.996 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -765.903155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.903155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.503155 (E_RNA) where: Base-Base interactions energy: -398.309 where: short stacking energy: -171.293 Base-Backbone interact. energy: -0.993 local terms energy: -226.200272 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -50.452 flat angles C4'-P-C4' energy: -59.989 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1082.572434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.572434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.572434 (E_RNA) where: Base-Base interactions energy: -621.425 where: short stacking energy: -273.095 Base-Backbone interact. energy: -1.881 local terms energy: -315.266943 where: bonds (distance) C4'-P energy: -57.032 bonds (distance) P-C4' energy: -61.422 flat angles C4'-P-C4' energy: -65.873 flat angles P-C4'-P energy: -46.614 tors. eta vs tors. theta energy: -84.326 Dist. restrs. and SS energy: -144.000 (S_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: 355 Temperature: 0.950000 Total energy: -1042.466683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.466683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.466683 (E_RNA) where: Base-Base interactions energy: -610.593 where: short stacking energy: -258.400 Base-Backbone interact. energy: -1.281 local terms energy: -286.592662 where: bonds (distance) C4'-P energy: -59.762 bonds (distance) P-C4' energy: -52.326 flat angles C4'-P-C4' energy: -62.760 flat angles P-C4'-P energy: -40.870 tors. eta vs tors. theta energy: -70.875 Dist. restrs. and SS energy: -144.000 (S_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: 355 Temperature: 1.000000 Total energy: -1005.992270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.992270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.592270 (E_RNA) where: Base-Base interactions energy: -596.857 where: short stacking energy: -267.875 Base-Backbone interact. energy: -0.727 local terms energy: -268.008337 where: bonds (distance) C4'-P energy: -47.026 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -58.988 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -72.909 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -956.633175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.633175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.633175 (E_RNA) where: Base-Base interactions energy: -535.330 where: short stacking energy: -239.668 Base-Backbone interact. energy: -0.242 local terms energy: -277.060676 where: bonds (distance) C4'-P energy: -53.975 bonds (distance) P-C4' energy: -58.120 flat angles C4'-P-C4' energy: -55.963 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -72.606 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -955.532475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.532475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.732475 (E_RNA) where: Base-Base interactions energy: -535.326 where: short stacking energy: -246.276 Base-Backbone interact. energy: -0.670 local terms energy: -282.736096 where: bonds (distance) C4'-P energy: -50.600 bonds (distance) P-C4' energy: -51.653 flat angles C4'-P-C4' energy: -61.352 flat angles P-C4'-P energy: -43.010 tors. eta vs tors. theta energy: -76.122 Dist. restrs. and SS energy: -136.800 (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: 355 Temperature: 1.150000 Total energy: -895.347443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.347443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.947443 (E_RNA) where: Base-Base interactions energy: -499.166 where: short stacking energy: -213.479 Base-Backbone interact. energy: -0.508 local terms energy: -255.273759 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -54.782 flat angles C4'-P-C4' energy: -57.158 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -68.032 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -842.081226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.081226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.681226 (E_RNA) where: Base-Base interactions energy: -461.516 where: short stacking energy: -209.369 Base-Backbone interact. energy: -1.548 local terms energy: -238.617121 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -53.517 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -61.950 Dist. restrs. and SS energy: -140.400 (S_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: 355 Temperature: 1.250000 Total energy: -788.152431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.152431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.952431 (E_RNA) where: Base-Base interactions energy: -421.925 where: short stacking energy: -178.002 Base-Backbone interact. energy: -0.616 local terms energy: -223.410665 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -59.877 flat angles P-C4'-P energy: -41.187 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -784.027772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.027772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.227772 (E_RNA) where: Base-Base interactions energy: -434.097 where: short stacking energy: -171.231 Base-Backbone interact. energy: 0.452 local terms energy: -213.582132 where: bonds (distance) C4'-P energy: -52.173 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -760.418234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.418234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.218234 (E_RNA) where: Base-Base interactions energy: -400.092 where: short stacking energy: -154.752 Base-Backbone interact. energy: 1.603 local terms energy: -219.729336 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -50.211 flat angles C4'-P-C4' energy: -52.004 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1042.001674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.001674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.001674 (E_RNA) where: Base-Base interactions energy: -613.144 where: short stacking energy: -253.686 Base-Backbone interact. energy: 0.413 local terms energy: -285.271132 where: bonds (distance) C4'-P energy: -56.823 bonds (distance) P-C4' energy: -58.337 flat angles C4'-P-C4' energy: -65.499 flat angles P-C4'-P energy: -38.057 tors. eta vs tors. theta energy: -66.556 Dist. restrs. and SS energy: -144.000 (S_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: 356 Temperature: 0.950000 Total energy: -1068.867881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.867881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.867881 (E_RNA) where: Base-Base interactions energy: -628.581 where: short stacking energy: -281.976 Base-Backbone interact. energy: -1.273 local terms energy: -295.014648 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -56.608 flat angles C4'-P-C4' energy: -62.427 flat angles P-C4'-P energy: -48.362 tors. eta vs tors. theta energy: -84.139 Dist. restrs. and SS energy: -144.000 (S_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: 356 Temperature: 1.000000 Total energy: -1013.594704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.594704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.194704 (E_RNA) where: Base-Base interactions energy: -575.640 where: short stacking energy: -247.796 Base-Backbone interact. energy: 0.549 local terms energy: -298.104028 where: bonds (distance) C4'-P energy: -54.815 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -65.838 flat angles P-C4'-P energy: -50.505 tors. eta vs tors. theta energy: -80.097 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -961.916209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.916209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.516209 (E_RNA) where: Base-Base interactions energy: -540.019 where: short stacking energy: -258.209 Base-Backbone interact. energy: 1.012 local terms energy: -282.508693 where: bonds (distance) C4'-P energy: -48.946 bonds (distance) P-C4' energy: -64.871 flat angles C4'-P-C4' energy: -55.064 flat angles P-C4'-P energy: -39.553 tors. eta vs tors. theta energy: -74.076 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -964.691693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.691693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.291693 (E_RNA) where: Base-Base interactions energy: -537.340 where: short stacking energy: -248.062 Base-Backbone interact. energy: -0.497 local terms energy: -286.454816 where: bonds (distance) C4'-P energy: -53.742 bonds (distance) P-C4' energy: -65.190 flat angles C4'-P-C4' energy: -52.497 flat angles P-C4'-P energy: -39.052 tors. eta vs tors. theta energy: -75.974 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -885.651717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.651717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.251717 (E_RNA) where: Base-Base interactions energy: -500.648 where: short stacking energy: -212.557 Base-Backbone interact. energy: -0.318 local terms energy: -244.284859 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -56.648 flat angles P-C4'-P energy: -36.417 tors. eta vs tors. theta energy: -60.350 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -846.707818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.707818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.107818 (E_RNA) where: Base-Base interactions energy: -474.821 where: short stacking energy: -201.271 Base-Backbone interact. energy: -0.740 local terms energy: -232.546227 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -51.856 flat angles C4'-P-C4' energy: -51.923 flat angles P-C4'-P energy: -35.959 tors. eta vs tors. theta energy: -52.576 Dist. restrs. and SS energy: -138.600 (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: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -787.080725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.080725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.880725 (E_RNA) where: Base-Base interactions energy: -421.326 where: short stacking energy: -182.848 Base-Backbone interact. energy: -1.284 local terms energy: -222.270061 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -42.239 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -741.480047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.480047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.480047 (E_RNA) where: Base-Base interactions energy: -400.404 where: short stacking energy: -170.542 Base-Backbone interact. energy: 0.985 local terms energy: -207.061591 where: bonds (distance) C4'-P energy: -48.560 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -54.756 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -31.249 Dist. restrs. and SS energy: -135.000 (S_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: 356 Temperature: 1.350000 Total energy: -769.109863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.109863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.109863 (E_RNA) where: Base-Base interactions energy: -430.024 where: short stacking energy: -169.505 Base-Backbone interact. energy: -0.392 local terms energy: -194.694058 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -49.877 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -34.557 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1038.073692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.073692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.073692 (E_RNA) where: Base-Base interactions energy: -595.678 where: short stacking energy: -250.191 Base-Backbone interact. energy: -2.599 local terms energy: -295.796248 where: bonds (distance) C4'-P energy: -60.697 bonds (distance) P-C4' energy: -56.077 flat angles C4'-P-C4' energy: -67.272 flat angles P-C4'-P energy: -41.709 tors. eta vs tors. theta energy: -70.042 Dist. restrs. and SS energy: -144.000 (S_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: 357 Temperature: 0.950000 Total energy: -1013.949448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.949448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.949448 (E_RNA) where: Base-Base interactions energy: -575.637 where: short stacking energy: -249.690 Base-Backbone interact. energy: -1.923 local terms energy: -292.389824 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -59.864 flat angles C4'-P-C4' energy: -65.465 flat angles P-C4'-P energy: -40.229 tors. eta vs tors. theta energy: -77.176 Dist. restrs. and SS energy: -144.000 (S_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: 357 Temperature: 1.000000 Total energy: -1041.201739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.201739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.201739 (E_RNA) where: Base-Base interactions energy: -609.731 where: short stacking energy: -278.179 Base-Backbone interact. energy: -1.399 local terms energy: -286.072147 where: bonds (distance) C4'-P energy: -49.600 bonds (distance) P-C4' energy: -49.893 flat angles C4'-P-C4' energy: -59.819 flat angles P-C4'-P energy: -46.464 tors. eta vs tors. theta energy: -80.296 Dist. restrs. and SS energy: -144.000 (S_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: 357 Temperature: 1.050000 Total energy: -966.857449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.857449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.657449 (E_RNA) where: Base-Base interactions energy: -539.718 where: short stacking energy: -237.444 Base-Backbone interact. energy: -0.493 local terms energy: -284.446384 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -51.586 flat angles C4'-P-C4' energy: -61.520 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -80.913 Dist. restrs. and SS energy: -142.200 (S_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: 357 Temperature: 1.100000 Total energy: -922.103127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.103127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.903127 (E_RNA) where: Base-Base interactions energy: -524.542 where: short stacking energy: -229.349 Base-Backbone interact. energy: -0.480 local terms energy: -254.881503 where: bonds (distance) C4'-P energy: -44.505 bonds (distance) P-C4' energy: -54.982 flat angles C4'-P-C4' energy: -60.278 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -62.844 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -846.770749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.770749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.370749 (E_RNA) where: Base-Base interactions energy: -458.770 where: short stacking energy: -215.647 Base-Backbone interact. energy: 0.327 local terms energy: -247.927944 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -56.621 flat angles C4'-P-C4' energy: -53.596 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -60.732 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -867.529886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.529886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.929886 (E_RNA) where: Base-Base interactions energy: -487.528 where: short stacking energy: -216.340 Base-Backbone interact. energy: -0.238 local terms energy: -241.163986 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -50.836 flat angles C4'-P-C4' energy: -47.101 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -65.097 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -777.934196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.934196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.534196 (E_RNA) where: Base-Base interactions energy: -416.721 where: short stacking energy: -173.127 Base-Backbone interact. energy: -0.899 local terms energy: -219.914007 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -50.623 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -758.625055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.625055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.225055 (E_RNA) where: Base-Base interactions energy: -413.302 where: short stacking energy: -178.917 Base-Backbone interact. energy: 0.830 local terms energy: -214.753012 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -53.921 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -765.424674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.424674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.424674 (E_RNA) where: Base-Base interactions energy: -406.279 where: short stacking energy: -168.474 Base-Backbone interact. energy: 1.053 local terms energy: -225.198509 where: bonds (distance) C4'-P energy: -52.004 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -53.116 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1061.739153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.739153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.739153 (E_RNA) where: Base-Base interactions energy: -602.944 where: short stacking energy: -262.069 Base-Backbone interact. energy: -1.887 local terms energy: -312.907902 where: bonds (distance) C4'-P energy: -60.727 bonds (distance) P-C4' energy: -61.201 flat angles C4'-P-C4' energy: -63.147 flat angles P-C4'-P energy: -47.926 tors. eta vs tors. theta energy: -79.906 Dist. restrs. and SS energy: -144.000 (S_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: 358 Temperature: 0.950000 Total energy: -1016.280293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.280293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.280293 (E_RNA) where: Base-Base interactions energy: -574.847 where: short stacking energy: -271.725 Base-Backbone interact. energy: -0.643 local terms energy: -296.790692 where: bonds (distance) C4'-P energy: -59.165 bonds (distance) P-C4' energy: -50.392 flat angles C4'-P-C4' energy: -59.372 flat angles P-C4'-P energy: -47.857 tors. eta vs tors. theta energy: -80.004 Dist. restrs. and SS energy: -144.000 (S_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: 358 Temperature: 1.000000 Total energy: -1066.772208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.772208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.372208 (E_RNA) where: Base-Base interactions energy: -622.002 where: short stacking energy: -259.389 Base-Backbone interact. energy: 0.482 local terms energy: -304.852170 where: bonds (distance) C4'-P energy: -56.878 bonds (distance) P-C4' energy: -57.463 flat angles C4'-P-C4' energy: -66.853 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -85.125 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -977.248304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.248304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.848304 (E_RNA) where: Base-Base interactions energy: -547.493 where: short stacking energy: -247.759 Base-Backbone interact. energy: -0.171 local terms energy: -289.183799 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -62.329 flat angles C4'-P-C4' energy: -66.616 flat angles P-C4'-P energy: -44.115 tors. eta vs tors. theta energy: -70.636 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -941.210821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.210821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.010821 (E_RNA) where: Base-Base interactions energy: -536.007 where: short stacking energy: -249.711 Base-Backbone interact. energy: -0.678 local terms energy: -262.326145 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -60.108 flat angles P-C4'-P energy: -33.857 tors. eta vs tors. theta energy: -74.078 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -831.772457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.772457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.172457 (E_RNA) where: Base-Base interactions energy: -465.105 where: short stacking energy: -204.721 Base-Backbone interact. energy: -0.178 local terms energy: -227.889662 where: bonds (distance) C4'-P energy: -49.103 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -52.304 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -820.434805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.434805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.234805 (E_RNA) where: Base-Base interactions energy: -449.690 where: short stacking energy: -185.268 Base-Backbone interact. energy: -0.397 local terms energy: -228.148112 where: bonds (distance) C4'-P energy: -48.088 bonds (distance) P-C4' energy: -50.946 flat angles C4'-P-C4' energy: -45.280 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: -142.200 (S_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: 358 Temperature: 1.250000 Total energy: -845.056801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.056801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.656801 (E_RNA) where: Base-Base interactions energy: -465.937 where: short stacking energy: -194.094 Base-Backbone interact. energy: -1.412 local terms energy: -237.307506 where: bonds (distance) C4'-P energy: -48.855 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -52.438 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -53.999 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -769.624710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.624710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.424710 (E_RNA) where: Base-Base interactions energy: -408.595 where: short stacking energy: -173.014 Base-Backbone interact. energy: -0.964 local terms energy: -217.865649 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -55.457 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -43.539 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -739.299823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.299823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.099823 (E_RNA) where: Base-Base interactions energy: -394.771 where: short stacking energy: -152.819 Base-Backbone interact. energy: 0.639 local terms energy: -202.967310 where: bonds (distance) C4'-P energy: -51.448 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -44.174 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1062.655783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.655783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.655783 (E_RNA) where: Base-Base interactions energy: -621.832 where: short stacking energy: -266.350 Base-Backbone interact. energy: -1.245 local terms energy: -295.578819 where: bonds (distance) C4'-P energy: -49.575 bonds (distance) P-C4' energy: -62.674 flat angles C4'-P-C4' energy: -67.586 flat angles P-C4'-P energy: -42.931 tors. eta vs tors. theta energy: -72.813 Dist. restrs. and SS energy: -144.000 (S_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: 359 Temperature: 0.950000 Total energy: -1074.814153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.814153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.814153 (E_RNA) where: Base-Base interactions energy: -616.612 where: short stacking energy: -280.754 Base-Backbone interact. energy: -0.439 local terms energy: -313.763321 where: bonds (distance) C4'-P energy: -63.657 bonds (distance) P-C4' energy: -51.290 flat angles C4'-P-C4' energy: -62.434 flat angles P-C4'-P energy: -49.391 tors. eta vs tors. theta energy: -86.991 Dist. restrs. and SS energy: -144.000 (S_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: 359 Temperature: 1.000000 Total energy: -1017.567224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.567224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.367224 (E_RNA) where: Base-Base interactions energy: -580.763 where: short stacking energy: -262.412 Base-Backbone interact. energy: 0.305 local terms energy: -294.909153 where: bonds (distance) C4'-P energy: -59.095 bonds (distance) P-C4' energy: -54.967 flat angles C4'-P-C4' energy: -67.995 flat angles P-C4'-P energy: -39.681 tors. eta vs tors. theta energy: -73.171 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -981.661906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.661906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.861906 (E_RNA) where: Base-Base interactions energy: -570.928 where: short stacking energy: -248.731 Base-Backbone interact. energy: 2.033 local terms energy: -275.966928 where: bonds (distance) C4'-P energy: -49.452 bonds (distance) P-C4' energy: -54.007 flat angles C4'-P-C4' energy: -62.465 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -74.462 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -929.835001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.835001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.835001 (E_RNA) where: Base-Base interactions energy: -504.752 where: short stacking energy: -204.677 Base-Backbone interact. energy: -0.457 local terms energy: -280.625228 where: bonds (distance) C4'-P energy: -59.479 bonds (distance) P-C4' energy: -57.799 flat angles C4'-P-C4' energy: -59.896 flat angles P-C4'-P energy: -38.920 tors. eta vs tors. theta energy: -64.531 Dist. restrs. and SS energy: -144.000 (S_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: 359 Temperature: 1.150000 Total energy: -883.403548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.403548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.003548 (E_RNA) where: Base-Base interactions energy: -507.570 where: short stacking energy: -243.521 Base-Backbone interact. energy: 2.101 local terms energy: -237.534619 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -39.133 flat angles C4'-P-C4' energy: -58.557 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -63.469 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -812.703653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.703653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.503653 (E_RNA) where: Base-Base interactions energy: -442.978 where: short stacking energy: -197.783 Base-Backbone interact. energy: -0.626 local terms energy: -226.899930 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -45.883 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -54.000 Dist. restrs. and SS energy: -142.200 (S_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: 359 Temperature: 1.250000 Total energy: -783.358655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.358655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.758655 (E_RNA) where: Base-Base interactions energy: -432.662 where: short stacking energy: -188.276 Base-Backbone interact. energy: 2.494 local terms energy: -214.591078 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -53.499 flat angles C4'-P-C4' energy: -59.151 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -42.202 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -773.982427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.982427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.582427 (E_RNA) where: Base-Base interactions energy: -418.596 where: short stacking energy: -177.108 Base-Backbone interact. energy: -0.188 local terms energy: -214.798898 where: bonds (distance) C4'-P energy: -49.281 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -737.567470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.567470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.767470 (E_RNA) where: Base-Base interactions energy: -397.622 where: short stacking energy: -163.224 Base-Backbone interact. energy: -0.938 local terms energy: -202.207766 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -48.881 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -31.111 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1071.367713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.367713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.167713 (E_RNA) where: Base-Base interactions energy: -621.826 where: short stacking energy: -276.178 Base-Backbone interact. energy: -0.313 local terms energy: -307.028421 where: bonds (distance) C4'-P energy: -55.718 bonds (distance) P-C4' energy: -60.971 flat angles C4'-P-C4' energy: -62.717 flat angles P-C4'-P energy: -44.323 tors. eta vs tors. theta energy: -83.300 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1043.426254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.426254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.226254 (E_RNA) where: Base-Base interactions energy: -617.246 where: short stacking energy: -268.212 Base-Backbone interact. energy: 0.420 local terms energy: -284.400982 where: bonds (distance) C4'-P energy: -50.468 bonds (distance) P-C4' energy: -53.553 flat angles C4'-P-C4' energy: -58.590 flat angles P-C4'-P energy: -42.639 tors. eta vs tors. theta energy: -79.151 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1013.040502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.040502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.840502 (E_RNA) where: Base-Base interactions energy: -578.469 where: short stacking energy: -250.027 Base-Backbone interact. energy: -1.466 local terms energy: -290.905486 where: bonds (distance) C4'-P energy: -59.361 bonds (distance) P-C4' energy: -61.098 flat angles C4'-P-C4' energy: -60.203 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -71.582 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -976.064718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.064718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.064718 (E_RNA) where: Base-Base interactions energy: -548.304 where: short stacking energy: -247.876 Base-Backbone interact. energy: 0.068 local terms energy: -283.828299 where: bonds (distance) C4'-P energy: -53.843 bonds (distance) P-C4' energy: -51.545 flat angles C4'-P-C4' energy: -63.994 flat angles P-C4'-P energy: -46.732 tors. eta vs tors. theta energy: -67.714 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -928.889492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.889492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.689492 (E_RNA) where: Base-Base interactions energy: -516.699 where: short stacking energy: -221.930 Base-Backbone interact. energy: -0.180 local terms energy: -269.811255 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -57.346 flat angles C4'-P-C4' energy: -54.403 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -69.399 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -903.088469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.088469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.888469 (E_RNA) where: Base-Base interactions energy: -507.240 where: short stacking energy: -218.166 Base-Backbone interact. energy: -1.972 local terms energy: -251.676740 where: bonds (distance) C4'-P energy: -53.096 bonds (distance) P-C4' energy: -51.531 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -59.142 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -822.468543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.468543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.268543 (E_RNA) where: Base-Base interactions energy: -435.408 where: short stacking energy: -184.581 Base-Backbone interact. energy: -1.171 local terms energy: -243.689507 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -51.222 flat angles C4'-P-C4' energy: -57.295 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -52.018 Dist. restrs. and SS energy: -142.200 (S_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: 360 Temperature: 1.250000 Total energy: -792.123040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.123040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.923040 (E_RNA) where: Base-Base interactions energy: -429.027 where: short stacking energy: -178.090 Base-Backbone interact. energy: -0.750 local terms energy: -220.145630 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -777.714648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.714648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.314648 (E_RNA) where: Base-Base interactions energy: -424.375 where: short stacking energy: -184.661 Base-Backbone interact. energy: 2.066 local terms energy: -215.005457 where: bonds (distance) C4'-P energy: -45.866 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -49.933 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -744.629620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.629620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.429620 (E_RNA) where: Base-Base interactions energy: -392.915 where: short stacking energy: -163.573 Base-Backbone interact. energy: 0.418 local terms energy: -209.932347 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -56.307 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -35.400 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1081.395448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.395448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.995448 (E_RNA) where: Base-Base interactions energy: -620.019 where: short stacking energy: -269.047 Base-Backbone interact. energy: -0.167 local terms energy: -320.808918 where: bonds (distance) C4'-P energy: -57.283 bonds (distance) P-C4' energy: -72.672 flat angles C4'-P-C4' energy: -67.799 flat angles P-C4'-P energy: -36.692 tors. eta vs tors. theta energy: -86.363 Dist. restrs. and SS energy: -140.400 (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: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1026.749888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.749888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.549888 (E_RNA) where: Base-Base interactions energy: -601.495 where: short stacking energy: -250.718 Base-Backbone interact. energy: -1.124 local terms energy: -281.930337 where: bonds (distance) C4'-P energy: -49.864 bonds (distance) P-C4' energy: -58.693 flat angles C4'-P-C4' energy: -69.299 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -72.385 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -996.178082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.178082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.178082 (E_RNA) where: Base-Base interactions energy: -561.441 where: short stacking energy: -255.128 Base-Backbone interact. energy: -1.037 local terms energy: -289.700672 where: bonds (distance) C4'-P energy: -54.943 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -63.501 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -82.997 Dist. restrs. and SS energy: -144.000 (S_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: 361 Temperature: 1.050000 Total energy: -974.113005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.113005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.713005 (E_RNA) where: Base-Base interactions energy: -560.863 where: short stacking energy: -255.519 Base-Backbone interact. energy: 1.242 local terms energy: -274.091357 where: bonds (distance) C4'-P energy: -60.863 bonds (distance) P-C4' energy: -52.821 flat angles C4'-P-C4' energy: -53.436 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -73.117 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -909.407320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.407320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.007320 (E_RNA) where: Base-Base interactions energy: -508.517 where: short stacking energy: -216.647 Base-Backbone interact. energy: 0.488 local terms energy: -260.978895 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -55.286 flat angles P-C4'-P energy: -45.492 tors. eta vs tors. theta energy: -67.353 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -844.430513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.430513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.030513 (E_RNA) where: Base-Base interactions energy: -454.895 where: short stacking energy: -187.016 Base-Backbone interact. energy: -1.422 local terms energy: -247.712944 where: bonds (distance) C4'-P energy: -57.740 bonds (distance) P-C4' energy: -51.976 flat angles C4'-P-C4' energy: -52.228 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -53.015 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -884.402802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.402802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.402802 (E_RNA) where: Base-Base interactions energy: -483.462 where: short stacking energy: -232.843 Base-Backbone interact. energy: -0.530 local terms energy: -256.411364 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -48.985 flat angles C4'-P-C4' energy: -62.205 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -64.674 Dist. restrs. and SS energy: -144.000 (S_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: 361 Temperature: 1.250000 Total energy: -805.861084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.861084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.261084 (E_RNA) where: Base-Base interactions energy: -440.815 where: short stacking energy: -193.713 Base-Backbone interact. energy: 1.256 local terms energy: -227.701795 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -57.148 flat angles C4'-P-C4' energy: -54.721 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -58.090 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -800.127377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.127377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.727377 (E_RNA) where: Base-Base interactions energy: -444.859 where: short stacking energy: -180.871 Base-Backbone interact. energy: 2.107 local terms energy: -216.975837 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -54.238 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -754.731869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.731869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.131869 (E_RNA) where: Base-Base interactions energy: -403.376 where: short stacking energy: -168.914 Base-Backbone interact. energy: -0.541 local terms energy: -212.214180 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -46.607 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -43.998 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1089.050718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.050718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.850718 (E_RNA) where: Base-Base interactions energy: -632.810 where: short stacking energy: -292.122 Base-Backbone interact. energy: -0.043 local terms energy: -313.997944 where: bonds (distance) C4'-P energy: -53.704 bonds (distance) P-C4' energy: -57.118 flat angles C4'-P-C4' energy: -67.959 flat angles P-C4'-P energy: -47.907 tors. eta vs tors. theta energy: -87.309 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1028.773648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.773648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.573648 (E_RNA) where: Base-Base interactions energy: -587.543 where: short stacking energy: -251.806 Base-Backbone interact. energy: 0.487 local terms energy: -299.518001 where: bonds (distance) C4'-P energy: -64.073 bonds (distance) P-C4' energy: -57.116 flat angles C4'-P-C4' energy: -62.906 flat angles P-C4'-P energy: -44.264 tors. eta vs tors. theta energy: -71.160 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1012.456172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.456172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.456172 (E_RNA) where: Base-Base interactions energy: -580.228 where: short stacking energy: -259.879 Base-Backbone interact. energy: -0.778 local terms energy: -287.450114 where: bonds (distance) C4'-P energy: -56.959 bonds (distance) P-C4' energy: -53.710 flat angles C4'-P-C4' energy: -61.468 flat angles P-C4'-P energy: -42.709 tors. eta vs tors. theta energy: -72.605 Dist. restrs. and SS energy: -144.000 (S_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: 362 Temperature: 1.050000 Total energy: -978.101087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.101087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.901087 (E_RNA) where: Base-Base interactions energy: -542.060 where: short stacking energy: -242.344 Base-Backbone interact. energy: -0.362 local terms energy: -293.478753 where: bonds (distance) C4'-P energy: -51.092 bonds (distance) P-C4' energy: -56.288 flat angles C4'-P-C4' energy: -63.630 flat angles P-C4'-P energy: -43.641 tors. eta vs tors. theta energy: -78.828 Dist. restrs. and SS energy: -142.200 (S_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: 362 Temperature: 1.100000 Total energy: -923.493044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.493044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.693044 (E_RNA) where: Base-Base interactions energy: -508.768 where: short stacking energy: -212.930 Base-Backbone interact. energy: -1.220 local terms energy: -276.704945 where: bonds (distance) C4'-P energy: -53.419 bonds (distance) P-C4' energy: -58.848 flat angles C4'-P-C4' energy: -56.617 flat angles P-C4'-P energy: -46.106 tors. eta vs tors. theta energy: -61.715 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -849.239249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.239249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.239249 (E_RNA) where: Base-Base interactions energy: -464.775 where: short stacking energy: -199.669 Base-Backbone interact. energy: -0.985 local terms energy: -239.479167 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -60.052 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: -144.000 (S_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: 362 Temperature: 1.200000 Total energy: -862.673770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.673770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.273770 (E_RNA) where: Base-Base interactions energy: -491.742 where: short stacking energy: -227.520 Base-Backbone interact. energy: 4.278 local terms energy: -234.809831 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -53.236 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -58.839 Dist. restrs. and SS energy: -140.400 (S_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: 362 Temperature: 1.250000 Total energy: -822.193996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.193996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.593996 (E_RNA) where: Base-Base interactions energy: -445.977 where: short stacking energy: -196.062 Base-Backbone interact. energy: -0.349 local terms energy: -237.268398 where: bonds (distance) C4'-P energy: -49.589 bonds (distance) P-C4' energy: -51.194 flat angles C4'-P-C4' energy: -54.277 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -57.057 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -789.170996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.170996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.370996 (E_RNA) where: Base-Base interactions energy: -415.484 where: short stacking energy: -170.422 Base-Backbone interact. energy: -1.543 local terms energy: -235.343880 where: bonds (distance) C4'-P energy: -51.347 bonds (distance) P-C4' energy: -57.324 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -37.874 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -766.814429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.814429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.414429 (E_RNA) where: Base-Base interactions energy: -426.351 where: short stacking energy: -164.529 Base-Backbone interact. energy: -2.168 local terms energy: -197.895782 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -52.780 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1087.337627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.337627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.337627 (E_RNA) where: Base-Base interactions energy: -633.215 where: short stacking energy: -277.989 Base-Backbone interact. energy: -1.115 local terms energy: -309.007032 where: bonds (distance) C4'-P energy: -58.230 bonds (distance) P-C4' energy: -60.625 flat angles C4'-P-C4' energy: -62.185 flat angles P-C4'-P energy: -48.142 tors. eta vs tors. theta energy: -79.824 Dist. restrs. and SS energy: -144.000 (S_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: 363 Temperature: 0.950000 Total energy: -1062.678311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.678311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.678311 (E_RNA) where: Base-Base interactions energy: -631.756 where: short stacking energy: -257.306 Base-Backbone interact. energy: -1.025 local terms energy: -285.897653 where: bonds (distance) C4'-P energy: -49.184 bonds (distance) P-C4' energy: -63.145 flat angles C4'-P-C4' energy: -61.863 flat angles P-C4'-P energy: -40.498 tors. eta vs tors. theta energy: -71.209 Dist. restrs. and SS energy: -144.000 (S_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: 363 Temperature: 1.000000 Total energy: -1036.790343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.790343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.590343 (E_RNA) where: Base-Base interactions energy: -591.406 where: short stacking energy: -260.143 Base-Backbone interact. energy: -0.637 local terms energy: -302.546930 where: bonds (distance) C4'-P energy: -58.298 bonds (distance) P-C4' energy: -52.984 flat angles C4'-P-C4' energy: -65.655 flat angles P-C4'-P energy: -44.387 tors. eta vs tors. theta energy: -81.223 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -980.961611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.961611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.561611 (E_RNA) where: Base-Base interactions energy: -559.856 where: short stacking energy: -253.574 Base-Backbone interact. energy: -0.458 local terms energy: -280.248242 where: bonds (distance) C4'-P energy: -54.726 bonds (distance) P-C4' energy: -46.197 flat angles C4'-P-C4' energy: -58.492 flat angles P-C4'-P energy: -42.186 tors. eta vs tors. theta energy: -78.648 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -897.657498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.657498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.657498 (E_RNA) where: Base-Base interactions energy: -494.909 where: short stacking energy: -209.260 Base-Backbone interact. energy: -0.039 local terms energy: -258.709503 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -52.790 flat angles C4'-P-C4' energy: -62.364 flat angles P-C4'-P energy: -41.015 tors. eta vs tors. theta energy: -58.970 Dist. restrs. and SS energy: -144.000 (S_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: 363 Temperature: 1.150000 Total energy: -897.459769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.459769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.259769 (E_RNA) where: Base-Base interactions energy: -511.590 where: short stacking energy: -231.092 Base-Backbone interact. energy: -1.061 local terms energy: -251.607924 where: bonds (distance) C4'-P energy: -56.175 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -69.291 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -840.750210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.750210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.350210 (E_RNA) where: Base-Base interactions energy: -464.148 where: short stacking energy: -207.346 Base-Backbone interact. energy: -0.529 local terms energy: -235.673314 where: bonds (distance) C4'-P energy: -52.976 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -50.455 flat angles P-C4'-P energy: -39.243 tors. eta vs tors. theta energy: -56.839 Dist. restrs. and SS energy: -140.400 (S_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: 363 Temperature: 1.250000 Total energy: -798.217197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.217197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.217197 (E_RNA) where: Base-Base interactions energy: -425.289 where: short stacking energy: -184.950 Base-Backbone interact. energy: -0.421 local terms energy: -228.507722 where: bonds (distance) C4'-P energy: -50.589 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -51.101 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: -144.000 (S_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: 363 Temperature: 1.300000 Total energy: -798.080610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.080610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.880610 (E_RNA) where: Base-Base interactions energy: -462.944 where: short stacking energy: -192.942 Base-Backbone interact. energy: -2.335 local terms energy: -190.600892 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -752.803348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.803348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.203348 (E_RNA) where: Base-Base interactions energy: -414.934 where: short stacking energy: -173.433 Base-Backbone interact. energy: -0.962 local terms energy: -198.307245 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -46.070 flat angles C4'-P-C4' energy: -50.700 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1100.381465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.381465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.381465 (E_RNA) where: Base-Base interactions energy: -648.828 where: short stacking energy: -280.045 Base-Backbone interact. energy: -0.868 local terms energy: -306.685751 where: bonds (distance) C4'-P energy: -56.669 bonds (distance) P-C4' energy: -56.925 flat angles C4'-P-C4' energy: -63.617 flat angles P-C4'-P energy: -46.822 tors. eta vs tors. theta energy: -82.653 Dist. restrs. and SS energy: -144.000 (S_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: 364 Temperature: 0.950000 Total energy: -1030.677463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.677463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.677463 (E_RNA) where: Base-Base interactions energy: -601.197 where: short stacking energy: -248.721 Base-Backbone interact. energy: -1.448 local terms energy: -284.031592 where: bonds (distance) C4'-P energy: -54.495 bonds (distance) P-C4' energy: -54.432 flat angles C4'-P-C4' energy: -61.033 flat angles P-C4'-P energy: -45.980 tors. eta vs tors. theta energy: -68.092 Dist. restrs. and SS energy: -144.000 (S_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: 364 Temperature: 1.000000 Total energy: -1025.050819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.050819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.050819 (E_RNA) where: Base-Base interactions energy: -586.801 where: short stacking energy: -270.526 Base-Backbone interact. energy: -0.758 local terms energy: -293.492176 where: bonds (distance) C4'-P energy: -50.914 bonds (distance) P-C4' energy: -55.842 flat angles C4'-P-C4' energy: -62.093 flat angles P-C4'-P energy: -47.868 tors. eta vs tors. theta energy: -76.775 Dist. restrs. and SS energy: -144.000 (S_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: 364 Temperature: 1.050000 Total energy: -975.345026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.345026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.945026 (E_RNA) where: Base-Base interactions energy: -541.290 where: short stacking energy: -248.505 Base-Backbone interact. energy: -0.320 local terms energy: -293.335649 where: bonds (distance) C4'-P energy: -50.642 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -62.549 flat angles P-C4'-P energy: -43.377 tors. eta vs tors. theta energy: -85.095 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -922.353292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.353292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.353292 (E_RNA) where: Base-Base interactions energy: -518.652 where: short stacking energy: -234.861 Base-Backbone interact. energy: -1.447 local terms energy: -267.254524 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -62.804 flat angles C4'-P-C4' energy: -59.762 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -62.012 Dist. restrs. and SS energy: -135.000 (S_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: 364 Temperature: 1.150000 Total energy: -888.267395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.267395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.867395 (E_RNA) where: Base-Base interactions energy: -503.398 where: short stacking energy: -223.905 Base-Backbone interact. energy: 1.080 local terms energy: -245.549454 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -53.460 flat angles C4'-P-C4' energy: -56.818 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -63.528 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -822.680737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.680737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.280737 (E_RNA) where: Base-Base interactions energy: -445.999 where: short stacking energy: -203.714 Base-Backbone interact. energy: -0.605 local terms energy: -235.676206 where: bonds (distance) C4'-P energy: -49.382 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -57.301 Dist. restrs. and SS energy: -140.400 (S_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: 364 Temperature: 1.250000 Total energy: -827.223669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.223669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.023669 (E_RNA) where: Base-Base interactions energy: -454.420 where: short stacking energy: -187.800 Base-Backbone interact. energy: 0.861 local terms energy: -240.465096 where: bonds (distance) C4'-P energy: -53.347 bonds (distance) P-C4' energy: -53.557 flat angles C4'-P-C4' energy: -50.263 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -764.609277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.609277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.809277 (E_RNA) where: Base-Base interactions energy: -422.080 where: short stacking energy: -186.721 Base-Backbone interact. energy: -0.925 local terms energy: -204.804297 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -51.337 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -762.529199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.529199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.529199 (E_RNA) where: Base-Base interactions energy: -423.844 where: short stacking energy: -173.652 Base-Backbone interact. energy: 0.948 local terms energy: -195.633731 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -46.625 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: -144.000 (S_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: 365 Temperature: 0.900000 Total energy: -1095.989378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.989378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.789378 (E_RNA) where: Base-Base interactions energy: -648.933 where: short stacking energy: -271.784 Base-Backbone interact. energy: -0.802 local terms energy: -304.054941 where: bonds (distance) C4'-P energy: -57.477 bonds (distance) P-C4' energy: -60.575 flat angles C4'-P-C4' energy: -59.088 flat angles P-C4'-P energy: -44.413 tors. eta vs tors. theta energy: -82.502 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1033.788072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.788072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.588072 (E_RNA) where: Base-Base interactions energy: -598.922 where: short stacking energy: -245.236 Base-Backbone interact. energy: 0.675 local terms energy: -293.341234 where: bonds (distance) C4'-P energy: -60.858 bonds (distance) P-C4' energy: -58.345 flat angles C4'-P-C4' energy: -60.499 flat angles P-C4'-P energy: -43.328 tors. eta vs tors. theta energy: -70.311 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1009.079462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.079462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.879462 (E_RNA) where: Base-Base interactions energy: -568.936 where: short stacking energy: -255.566 Base-Backbone interact. energy: -0.743 local terms energy: -297.199982 where: bonds (distance) C4'-P energy: -62.212 bonds (distance) P-C4' energy: -54.199 flat angles C4'-P-C4' energy: -61.691 flat angles P-C4'-P energy: -36.348 tors. eta vs tors. theta energy: -82.750 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -959.929245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.929245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.729245 (E_RNA) where: Base-Base interactions energy: -535.833 where: short stacking energy: -262.152 Base-Backbone interact. energy: -0.047 local terms energy: -281.849086 where: bonds (distance) C4'-P energy: -50.143 bonds (distance) P-C4' energy: -52.634 flat angles C4'-P-C4' energy: -64.885 flat angles P-C4'-P energy: -38.606 tors. eta vs tors. theta energy: -75.581 Dist. restrs. and SS energy: -142.200 (S_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: 365 Temperature: 1.100000 Total energy: -950.057956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.057956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.857956 (E_RNA) where: Base-Base interactions energy: -520.835 where: short stacking energy: -241.812 Base-Backbone interact. energy: -1.300 local terms energy: -285.722892 where: bonds (distance) C4'-P energy: -60.813 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -62.638 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -74.547 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -891.401108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.401108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.001108 (E_RNA) where: Base-Base interactions energy: -509.557 where: short stacking energy: -222.181 Base-Backbone interact. energy: 0.289 local terms energy: -241.733696 where: bonds (distance) C4'-P energy: -51.660 bonds (distance) P-C4' energy: -48.353 flat angles C4'-P-C4' energy: -48.847 flat angles P-C4'-P energy: -32.690 tors. eta vs tors. theta energy: -60.183 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -885.415589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.415589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.815589 (E_RNA) where: Base-Base interactions energy: -502.573 where: short stacking energy: -214.985 Base-Backbone interact. energy: 0.069 local terms energy: -244.312059 where: bonds (distance) C4'-P energy: -51.741 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -52.803 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -66.103 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -810.430726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.430726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.230726 (E_RNA) where: Base-Base interactions energy: -446.203 where: short stacking energy: -180.254 Base-Backbone interact. energy: 0.317 local terms energy: -222.345195 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -55.207 flat angles C4'-P-C4' energy: -52.596 flat angles P-C4'-P energy: -35.875 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -735.908448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.908448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.508448 (E_RNA) where: Base-Base interactions energy: -391.183 where: short stacking energy: -173.070 Base-Backbone interact. energy: -1.909 local terms energy: -211.417080 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -49.557 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -758.145446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.145446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.745446 (E_RNA) where: Base-Base interactions energy: -405.110 where: short stacking energy: -178.352 Base-Backbone interact. energy: -1.464 local terms energy: -211.171625 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -54.406 flat angles C4'-P-C4' energy: -55.224 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1101.232860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.232860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.032860 (E_RNA) where: Base-Base interactions energy: -658.492 where: short stacking energy: -284.351 Base-Backbone interact. energy: -2.890 local terms energy: -297.650975 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -65.050 flat angles P-C4'-P energy: -43.202 tors. eta vs tors. theta energy: -83.945 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1045.794798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.794798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.594798 (E_RNA) where: Base-Base interactions energy: -605.583 where: short stacking energy: -276.994 Base-Backbone interact. energy: -1.732 local terms energy: -296.279272 where: bonds (distance) C4'-P energy: -66.033 bonds (distance) P-C4' energy: -50.864 flat angles C4'-P-C4' energy: -64.198 flat angles P-C4'-P energy: -37.967 tors. eta vs tors. theta energy: -77.217 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1000.739802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.739802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.739802 (E_RNA) where: Base-Base interactions energy: -568.019 where: short stacking energy: -254.942 Base-Backbone interact. energy: -0.162 local terms energy: -288.559238 where: bonds (distance) C4'-P energy: -60.306 bonds (distance) P-C4' energy: -53.425 flat angles C4'-P-C4' energy: -58.379 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -79.150 Dist. restrs. and SS energy: -144.000 (S_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: 366 Temperature: 1.050000 Total energy: -966.876407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.876407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.476407 (E_RNA) where: Base-Base interactions energy: -551.146 where: short stacking energy: -230.294 Base-Backbone interact. energy: -2.758 local terms energy: -272.571897 where: bonds (distance) C4'-P energy: -53.875 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -62.181 flat angles P-C4'-P energy: -35.445 tors. eta vs tors. theta energy: -72.634 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -950.877721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.877721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.277721 (E_RNA) where: Base-Base interactions energy: -544.993 where: short stacking energy: -248.987 Base-Backbone interact. energy: 1.217 local terms energy: -268.501535 where: bonds (distance) C4'-P energy: -47.635 bonds (distance) P-C4' energy: -52.442 flat angles C4'-P-C4' energy: -57.129 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -75.685 Dist. restrs. and SS energy: -138.600 (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: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -890.357340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.357340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.957340 (E_RNA) where: Base-Base interactions energy: -496.439 where: short stacking energy: -225.116 Base-Backbone interact. energy: -0.257 local terms energy: -253.261416 where: bonds (distance) C4'-P energy: -52.047 bonds (distance) P-C4' energy: -51.702 flat angles C4'-P-C4' energy: -51.304 flat angles P-C4'-P energy: -41.366 tors. eta vs tors. theta energy: -56.843 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -849.363653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.363653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.163653 (E_RNA) where: Base-Base interactions energy: -456.982 where: short stacking energy: -193.219 Base-Backbone interact. energy: -1.280 local terms energy: -248.901413 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -48.403 flat angles C4'-P-C4' energy: -54.523 flat angles P-C4'-P energy: -40.808 tors. eta vs tors. theta energy: -60.896 Dist. restrs. and SS energy: -142.200 (S_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: 366 Temperature: 1.250000 Total energy: -796.414532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.414532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.614532 (E_RNA) where: Base-Base interactions energy: -421.894 where: short stacking energy: -170.032 Base-Backbone interact. energy: -0.680 local terms energy: -237.040193 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -54.281 flat angles C4'-P-C4' energy: -56.121 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -777.769915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.769915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.969915 (E_RNA) where: Base-Base interactions energy: -428.666 where: short stacking energy: -189.140 Base-Backbone interact. energy: -0.910 local terms energy: -211.394032 where: bonds (distance) C4'-P energy: -53.238 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -48.276 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -744.693190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.693190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.493190 (E_RNA) where: Base-Base interactions energy: -407.272 where: short stacking energy: -159.958 Base-Backbone interact. energy: 1.335 local terms energy: -196.556008 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -59.273 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -31.594 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1092.764838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.764838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.564838 (E_RNA) where: Base-Base interactions energy: -636.625 where: short stacking energy: -278.820 Base-Backbone interact. energy: -2.193 local terms energy: -311.747514 where: bonds (distance) C4'-P energy: -58.993 bonds (distance) P-C4' energy: -59.364 flat angles C4'-P-C4' energy: -69.257 flat angles P-C4'-P energy: -41.426 tors. eta vs tors. theta energy: -82.707 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1025.553924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.553924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.553924 (E_RNA) where: Base-Base interactions energy: -598.139 where: short stacking energy: -257.087 Base-Backbone interact. energy: -2.005 local terms energy: -281.409534 where: bonds (distance) C4'-P energy: -50.518 bonds (distance) P-C4' energy: -59.941 flat angles C4'-P-C4' energy: -61.073 flat angles P-C4'-P energy: -41.189 tors. eta vs tors. theta energy: -68.688 Dist. restrs. and SS energy: -144.000 (S_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: 367 Temperature: 1.000000 Total energy: -1017.843799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.843799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.443799 (E_RNA) where: Base-Base interactions energy: -590.582 where: short stacking energy: -257.533 Base-Backbone interact. energy: -0.143 local terms energy: -286.718610 where: bonds (distance) C4'-P energy: -55.309 bonds (distance) P-C4' energy: -60.650 flat angles C4'-P-C4' energy: -59.192 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -80.198 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -979.944484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.944484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.944484 (E_RNA) where: Base-Base interactions energy: -560.049 where: short stacking energy: -268.057 Base-Backbone interact. energy: 0.110 local terms energy: -276.005569 where: bonds (distance) C4'-P energy: -55.426 bonds (distance) P-C4' energy: -51.174 flat angles C4'-P-C4' energy: -59.870 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -71.513 Dist. restrs. and SS energy: -144.000 (S_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: 367 Temperature: 1.100000 Total energy: -935.594886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.594886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.594886 (E_RNA) where: Base-Base interactions energy: -537.163 where: short stacking energy: -228.504 Base-Backbone interact. energy: 1.780 local terms energy: -256.212221 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -50.673 flat angles C4'-P-C4' energy: -60.849 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -69.234 Dist. restrs. and SS energy: -144.000 (S_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: 367 Temperature: 1.150000 Total energy: -915.839770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.839770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.639770 (E_RNA) where: Base-Base interactions energy: -510.563 where: short stacking energy: -228.343 Base-Backbone interact. energy: 0.341 local terms energy: -263.417511 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -59.489 flat angles P-C4'-P energy: -42.510 tors. eta vs tors. theta energy: -66.749 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -840.276381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.276381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.676381 (E_RNA) where: Base-Base interactions energy: -459.878 where: short stacking energy: -200.937 Base-Backbone interact. energy: -1.587 local terms energy: -240.211595 where: bonds (distance) C4'-P energy: -44.994 bonds (distance) P-C4' energy: -47.218 flat angles C4'-P-C4' energy: -59.498 flat angles P-C4'-P energy: -37.568 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: -138.600 (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: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -809.946074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.946074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.746074 (E_RNA) where: Base-Base interactions energy: -447.546 where: short stacking energy: -192.579 Base-Backbone interact. energy: 0.500 local terms energy: -220.699920 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -40.745 flat angles C4'-P-C4' energy: -54.617 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -52.395 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -752.340579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.340579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.140579 (E_RNA) where: Base-Base interactions energy: -391.928 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.434 local terms energy: -217.778560 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -51.037 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -748.039854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.039854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.039854 (E_RNA) where: Base-Base interactions energy: -401.956 where: short stacking energy: -168.232 Base-Backbone interact. energy: -2.022 local terms energy: -200.061846 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -45.193 Dist. restrs. and SS energy: -144.000 (S_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: 368 Temperature: 0.900000 Total energy: -1089.768908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.768908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.768908 (E_RNA) where: Base-Base interactions energy: -649.927 where: short stacking energy: -289.045 Base-Backbone interact. energy: -2.799 local terms energy: -293.043362 where: bonds (distance) C4'-P energy: -59.465 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -62.636 flat angles P-C4'-P energy: -39.128 tors. eta vs tors. theta energy: -78.397 Dist. restrs. and SS energy: -144.000 (S_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: 368 Temperature: 0.950000 Total energy: -1043.157635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.157635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.957635 (E_RNA) where: Base-Base interactions energy: -608.777 where: short stacking energy: -267.315 Base-Backbone interact. energy: -0.288 local terms energy: -291.892111 where: bonds (distance) C4'-P energy: -57.920 bonds (distance) P-C4' energy: -58.020 flat angles C4'-P-C4' energy: -60.720 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -80.616 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1008.683635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.683635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.683635 (E_RNA) where: Base-Base interactions energy: -562.343 where: short stacking energy: -261.972 Base-Backbone interact. energy: -0.417 local terms energy: -301.923691 where: bonds (distance) C4'-P energy: -58.969 bonds (distance) P-C4' energy: -56.731 flat angles C4'-P-C4' energy: -67.167 flat angles P-C4'-P energy: -41.175 tors. eta vs tors. theta energy: -77.882 Dist. restrs. and SS energy: -144.000 (S_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: 368 Temperature: 1.050000 Total energy: -987.497455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.497455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.497455 (E_RNA) where: Base-Base interactions energy: -563.862 where: short stacking energy: -263.000 Base-Backbone interact. energy: -0.208 local terms energy: -279.427609 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -56.476 flat angles C4'-P-C4' energy: -60.219 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -78.140 Dist. restrs. and SS energy: -144.000 (S_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: 368 Temperature: 1.100000 Total energy: -943.801531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.801531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.401531 (E_RNA) where: Base-Base interactions energy: -544.444 where: short stacking energy: -237.554 Base-Backbone interact. energy: -0.333 local terms energy: -258.624510 where: bonds (distance) C4'-P energy: -49.571 bonds (distance) P-C4' energy: -52.523 flat angles C4'-P-C4' energy: -50.055 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -73.543 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -906.995550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.995550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.795550 (E_RNA) where: Base-Base interactions energy: -514.702 where: short stacking energy: -224.662 Base-Backbone interact. energy: -1.067 local terms energy: -249.025853 where: bonds (distance) C4'-P energy: -54.908 bonds (distance) P-C4' energy: -50.810 flat angles C4'-P-C4' energy: -52.286 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -61.418 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -856.905104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.905104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.505104 (E_RNA) where: Base-Base interactions energy: -491.678 where: short stacking energy: -200.595 Base-Backbone interact. energy: -0.041 local terms energy: -224.785631 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -46.610 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -59.211 Dist. restrs. and SS energy: -140.400 (S_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: 368 Temperature: 1.250000 Total energy: -794.546084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.546084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.546084 (E_RNA) where: Base-Base interactions energy: -447.203 where: short stacking energy: -201.406 Base-Backbone interact. energy: 2.271 local terms energy: -205.614840 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -36.508 tors. eta vs tors. theta energy: -45.157 Dist. restrs. and SS energy: -144.000 (S_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: 368 Temperature: 1.300000 Total energy: -754.513681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.513681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.713681 (E_RNA) where: Base-Base interactions energy: -394.578 where: short stacking energy: -155.689 Base-Backbone interact. energy: 0.071 local terms energy: -223.207133 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -55.075 flat angles C4'-P-C4' energy: -50.154 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -753.670978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.670978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.270978 (E_RNA) where: Base-Base interactions energy: -417.683 where: short stacking energy: -175.397 Base-Backbone interact. energy: 2.744 local terms energy: -198.332127 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -51.748 flat angles C4'-P-C4' energy: -52.996 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -30.764 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1101.821244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.821244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.621244 (E_RNA) where: Base-Base interactions energy: -648.880 where: short stacking energy: -292.439 Base-Backbone interact. energy: -1.950 local terms energy: -308.790862 where: bonds (distance) C4'-P energy: -62.788 bonds (distance) P-C4' energy: -59.885 flat angles C4'-P-C4' energy: -62.097 flat angles P-C4'-P energy: -39.271 tors. eta vs tors. theta energy: -84.750 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1044.562522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.562522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.562522 (E_RNA) where: Base-Base interactions energy: -602.977 where: short stacking energy: -265.539 Base-Backbone interact. energy: -0.475 local terms energy: -297.109855 where: bonds (distance) C4'-P energy: -54.448 bonds (distance) P-C4' energy: -56.082 flat angles C4'-P-C4' energy: -66.653 flat angles P-C4'-P energy: -43.935 tors. eta vs tors. theta energy: -75.991 Dist. restrs. and SS energy: -144.000 (S_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: 369 Temperature: 1.000000 Total energy: -997.574526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.574526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.374526 (E_RNA) where: Base-Base interactions energy: -576.464 where: short stacking energy: -264.708 Base-Backbone interact. energy: -0.496 local terms energy: -278.414356 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -48.901 flat angles C4'-P-C4' energy: -70.629 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -81.179 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -963.343078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.343078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.943078 (E_RNA) where: Base-Base interactions energy: -546.920 where: short stacking energy: -216.840 Base-Backbone interact. energy: -0.064 local terms energy: -275.959117 where: bonds (distance) C4'-P energy: -61.878 bonds (distance) P-C4' energy: -54.452 flat angles C4'-P-C4' energy: -55.163 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -67.997 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -933.453791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.453791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.253791 (E_RNA) where: Base-Base interactions energy: -521.421 where: short stacking energy: -241.732 Base-Backbone interact. energy: 2.532 local terms energy: -272.365125 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -64.176 flat angles P-C4'-P energy: -41.371 tors. eta vs tors. theta energy: -74.889 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -890.757764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.757764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.757764 (E_RNA) where: Base-Base interactions energy: -509.569 where: short stacking energy: -212.220 Base-Backbone interact. energy: -1.158 local terms energy: -236.030709 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -51.637 flat angles C4'-P-C4' energy: -55.243 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -57.957 Dist. restrs. and SS energy: -144.000 (S_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: 369 Temperature: 1.200000 Total energy: -855.420726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.420726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.020726 (E_RNA) where: Base-Base interactions energy: -458.273 where: short stacking energy: -201.567 Base-Backbone interact. energy: 1.194 local terms energy: -257.941521 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -55.444 flat angles C4'-P-C4' energy: -62.346 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -59.207 Dist. restrs. and SS energy: -140.400 (S_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: 369 Temperature: 1.250000 Total energy: -818.574324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.574324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.574324 (E_RNA) where: Base-Base interactions energy: -438.702 where: short stacking energy: -193.999 Base-Backbone interact. energy: -0.887 local terms energy: -243.985428 where: bonds (distance) C4'-P energy: -56.672 bonds (distance) P-C4' energy: -50.444 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -55.531 Dist. restrs. and SS energy: -135.000 (S_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: 369 Temperature: 1.300000 Total energy: -771.855196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.855196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.655196 (E_RNA) where: Base-Base interactions energy: -408.221 where: short stacking energy: -174.231 Base-Backbone interact. energy: 0.757 local terms energy: -222.191306 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -50.601 flat angles P-C4'-P energy: -33.771 tors. eta vs tors. theta energy: -46.337 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -758.014077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.014077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.414077 (E_RNA) where: Base-Base interactions energy: -393.256 where: short stacking energy: -153.237 Base-Backbone interact. energy: -1.711 local terms energy: -224.447429 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -56.502 flat angles C4'-P-C4' energy: -50.741 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1100.769424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.769424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.769424 (E_RNA) where: Base-Base interactions energy: -649.543 where: short stacking energy: -286.149 Base-Backbone interact. energy: 0.832 local terms energy: -308.059011 where: bonds (distance) C4'-P energy: -55.953 bonds (distance) P-C4' energy: -54.178 flat angles C4'-P-C4' energy: -64.756 flat angles P-C4'-P energy: -44.133 tors. eta vs tors. theta energy: -89.039 Dist. restrs. and SS energy: -144.000 (S_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: 370 Temperature: 0.950000 Total energy: -1048.842496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.842496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.842496 (E_RNA) where: Base-Base interactions energy: -600.305 where: short stacking energy: -261.243 Base-Backbone interact. energy: 0.919 local terms energy: -305.456127 where: bonds (distance) C4'-P energy: -60.576 bonds (distance) P-C4' energy: -54.207 flat angles C4'-P-C4' energy: -66.806 flat angles P-C4'-P energy: -45.477 tors. eta vs tors. theta energy: -78.390 Dist. restrs. and SS energy: -144.000 (S_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: 370 Temperature: 1.000000 Total energy: -1020.460076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.460076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.260076 (E_RNA) where: Base-Base interactions energy: -581.142 where: short stacking energy: -270.357 Base-Backbone interact. energy: 0.705 local terms energy: -297.822974 where: bonds (distance) C4'-P energy: -53.500 bonds (distance) P-C4' energy: -62.394 flat angles C4'-P-C4' energy: -67.394 flat angles P-C4'-P energy: -39.320 tors. eta vs tors. theta energy: -75.215 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -978.993094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.993094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.993094 (E_RNA) where: Base-Base interactions energy: -566.450 where: short stacking energy: -241.416 Base-Backbone interact. energy: -1.149 local terms energy: -267.394229 where: bonds (distance) C4'-P energy: -59.128 bonds (distance) P-C4' energy: -57.546 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -64.263 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -934.452534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.452534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.452534 (E_RNA) where: Base-Base interactions energy: -532.667 where: short stacking energy: -240.797 Base-Backbone interact. energy: -0.787 local terms energy: -256.998541 where: bonds (distance) C4'-P energy: -52.013 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -60.391 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -74.668 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -883.793305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.793305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.593305 (E_RNA) where: Base-Base interactions energy: -487.892 where: short stacking energy: -212.078 Base-Backbone interact. energy: -0.591 local terms energy: -253.110360 where: bonds (distance) C4'-P energy: -45.586 bonds (distance) P-C4' energy: -51.038 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -38.673 tors. eta vs tors. theta energy: -66.221 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -833.709139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.709139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.509139 (E_RNA) where: Base-Base interactions energy: -481.802 where: short stacking energy: -194.004 Base-Backbone interact. energy: 0.221 local terms energy: -209.927746 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -48.386 flat angles C4'-P-C4' energy: -52.241 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -53.778 Dist. restrs. and SS energy: -142.200 (S_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: 370 Temperature: 1.250000 Total energy: -788.857890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.857890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.257890 (E_RNA) where: Base-Base interactions energy: -431.035 where: short stacking energy: -175.847 Base-Backbone interact. energy: 1.896 local terms energy: -221.118556 where: bonds (distance) C4'-P energy: -48.169 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -58.298 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -42.648 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -777.759993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.759993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.559993 (E_RNA) where: Base-Base interactions energy: -417.293 where: short stacking energy: -150.782 Base-Backbone interact. energy: -1.097 local terms energy: -217.170002 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -52.563 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -745.965935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.965935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.165935 (E_RNA) where: Base-Base interactions energy: -411.066 where: short stacking energy: -165.533 Base-Backbone interact. energy: -1.221 local terms energy: -196.879538 where: bonds (distance) C4'-P energy: -49.583 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1111.967280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.967280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.767280 (E_RNA) where: Base-Base interactions energy: -672.864 where: short stacking energy: -293.741 Base-Backbone interact. energy: -0.894 local terms energy: -296.009219 where: bonds (distance) C4'-P energy: -57.463 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -62.651 flat angles P-C4'-P energy: -40.661 tors. eta vs tors. theta energy: -88.072 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1041.497086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.497086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.497086 (E_RNA) where: Base-Base interactions energy: -618.273 where: short stacking energy: -264.481 Base-Backbone interact. energy: 2.983 local terms energy: -282.206541 where: bonds (distance) C4'-P energy: -48.732 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -60.832 flat angles P-C4'-P energy: -49.048 tors. eta vs tors. theta energy: -74.182 Dist. restrs. and SS energy: -144.000 (S_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: 371 Temperature: 1.000000 Total energy: -983.044771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.044771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.644771 (E_RNA) where: Base-Base interactions energy: -578.642 where: short stacking energy: -260.191 Base-Backbone interact. energy: -1.055 local terms energy: -262.947675 where: bonds (distance) C4'-P energy: -58.974 bonds (distance) P-C4' energy: -50.891 flat angles C4'-P-C4' energy: -53.491 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -65.667 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -964.807150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.807150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.207149 (E_RNA) where: Base-Base interactions energy: -545.418 where: short stacking energy: -235.895 Base-Backbone interact. energy: -0.580 local terms energy: -280.208915 where: bonds (distance) C4'-P energy: -56.367 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -61.297 flat angles P-C4'-P energy: -43.451 tors. eta vs tors. theta energy: -68.408 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -925.556023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.556023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.156023 (E_RNA) where: Base-Base interactions energy: -519.841 where: short stacking energy: -233.598 Base-Backbone interact. energy: -0.711 local terms energy: -264.604252 where: bonds (distance) C4'-P energy: -43.634 bonds (distance) P-C4' energy: -57.228 flat angles C4'-P-C4' energy: -49.217 flat angles P-C4'-P energy: -39.158 tors. eta vs tors. theta energy: -75.366 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -918.032937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.032937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.832937 (E_RNA) where: Base-Base interactions energy: -517.584 where: short stacking energy: -236.795 Base-Backbone interact. energy: -0.032 local terms energy: -258.216782 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -59.163 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -71.367 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -849.155993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.155993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.555993 (E_RNA) where: Base-Base interactions energy: -470.155 where: short stacking energy: -222.471 Base-Backbone interact. energy: -0.788 local terms energy: -239.612284 where: bonds (distance) C4'-P energy: -53.707 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -51.327 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -62.869 Dist. restrs. and SS energy: -138.600 (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: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -809.441411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.441411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.441411 (E_RNA) where: Base-Base interactions energy: -449.325 where: short stacking energy: -189.036 Base-Backbone interact. energy: -0.301 local terms energy: -215.815587 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -51.518 flat angles C4'-P-C4' energy: -52.223 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -45.412 Dist. restrs. and SS energy: -144.000 (S_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: 371 Temperature: 1.300000 Total energy: -781.401643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.401643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.001643 (E_RNA) where: Base-Base interactions energy: -434.226 where: short stacking energy: -192.404 Base-Backbone interact. energy: -1.200 local terms energy: -205.575551 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -736.134714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.134714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.534714 (E_RNA) where: Base-Base interactions energy: -400.785 where: short stacking energy: -154.965 Base-Backbone interact. energy: -0.547 local terms energy: -205.202514 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1105.942164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.942164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.942164 (E_RNA) where: Base-Base interactions energy: -649.402 where: short stacking energy: -292.490 Base-Backbone interact. energy: -2.312 local terms energy: -310.227452 where: bonds (distance) C4'-P energy: -53.039 bonds (distance) P-C4' energy: -50.786 flat angles C4'-P-C4' energy: -67.699 flat angles P-C4'-P energy: -49.056 tors. eta vs tors. theta energy: -89.648 Dist. restrs. and SS energy: -144.000 (S_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: 372 Temperature: 0.950000 Total energy: -1034.380169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.380169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.180169 (E_RNA) where: Base-Base interactions energy: -605.735 where: short stacking energy: -254.642 Base-Backbone interact. energy: -1.100 local terms energy: -285.345231 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -53.025 flat angles C4'-P-C4' energy: -66.180 flat angles P-C4'-P energy: -45.911 tors. eta vs tors. theta energy: -69.643 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -984.763127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.763127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.563127 (E_RNA) where: Base-Base interactions energy: -552.415 where: short stacking energy: -253.980 Base-Backbone interact. energy: 0.324 local terms energy: -290.471411 where: bonds (distance) C4'-P energy: -56.989 bonds (distance) P-C4' energy: -65.951 flat angles C4'-P-C4' energy: -58.556 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -79.761 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -978.991799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.991799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.991799 (E_RNA) where: Base-Base interactions energy: -567.290 where: short stacking energy: -257.432 Base-Backbone interact. energy: -0.323 local terms energy: -267.378495 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -52.693 flat angles C4'-P-C4' energy: -59.732 flat angles P-C4'-P energy: -44.882 tors. eta vs tors. theta energy: -63.385 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -932.262604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.262604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.062604 (E_RNA) where: Base-Base interactions energy: -507.377 where: short stacking energy: -215.362 Base-Backbone interact. energy: -0.685 local terms energy: -282.000835 where: bonds (distance) C4'-P energy: -51.616 bonds (distance) P-C4' energy: -59.449 flat angles C4'-P-C4' energy: -63.776 flat angles P-C4'-P energy: -38.965 tors. eta vs tors. theta energy: -68.195 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -894.036471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.036471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.036471 (E_RNA) where: Base-Base interactions energy: -485.727 where: short stacking energy: -211.342 Base-Backbone interact. energy: -0.310 local terms energy: -263.999459 where: bonds (distance) C4'-P energy: -55.886 bonds (distance) P-C4' energy: -48.337 flat angles C4'-P-C4' energy: -61.649 flat angles P-C4'-P energy: -38.270 tors. eta vs tors. theta energy: -59.858 Dist. restrs. and SS energy: -144.000 (S_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: 372 Temperature: 1.200000 Total energy: -820.152910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.152910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.552910 (E_RNA) where: Base-Base interactions energy: -443.846 where: short stacking energy: -189.677 Base-Backbone interact. energy: 0.059 local terms energy: -237.765845 where: bonds (distance) C4'-P energy: -51.311 bonds (distance) P-C4' energy: -55.313 flat angles C4'-P-C4' energy: -51.920 flat angles P-C4'-P energy: -37.007 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: -138.600 (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: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -819.867339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.867339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.867339 (E_RNA) where: Base-Base interactions energy: -444.595 where: short stacking energy: -210.079 Base-Backbone interact. energy: 0.894 local terms energy: -232.166117 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -47.876 flat angles P-C4'-P energy: -37.940 tors. eta vs tors. theta energy: -53.122 Dist. restrs. and SS energy: -144.000 (S_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: 372 Temperature: 1.300000 Total energy: -790.117140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.117140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.317140 (E_RNA) where: Base-Base interactions energy: -405.519 where: short stacking energy: -168.298 Base-Backbone interact. energy: -1.917 local terms energy: -245.881044 where: bonds (distance) C4'-P energy: -50.761 bonds (distance) P-C4' energy: -58.067 flat angles C4'-P-C4' energy: -56.210 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -774.077130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.077130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.077130 (E_RNA) where: Base-Base interactions energy: -416.587 where: short stacking energy: -178.574 Base-Backbone interact. energy: 0.135 local terms energy: -222.625265 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -55.866 flat angles C4'-P-C4' energy: -54.966 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: -135.000 (S_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: 373 Temperature: 0.900000 Total energy: -1090.844024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.844024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.644024 (E_RNA) where: Base-Base interactions energy: -649.913 where: short stacking energy: -283.236 Base-Backbone interact. energy: -0.825 local terms energy: -297.906154 where: bonds (distance) C4'-P energy: -50.316 bonds (distance) P-C4' energy: -60.316 flat angles C4'-P-C4' energy: -59.581 flat angles P-C4'-P energy: -39.797 tors. eta vs tors. theta energy: -87.896 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1020.709061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.709061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.509061 (E_RNA) where: Base-Base interactions energy: -575.927 where: short stacking energy: -257.550 Base-Backbone interact. energy: -1.352 local terms energy: -301.230135 where: bonds (distance) C4'-P energy: -55.348 bonds (distance) P-C4' energy: -59.621 flat angles C4'-P-C4' energy: -65.837 flat angles P-C4'-P energy: -44.269 tors. eta vs tors. theta energy: -76.156 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -980.392274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.392274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.392274 (E_RNA) where: Base-Base interactions energy: -572.808 where: short stacking energy: -265.027 Base-Backbone interact. energy: 0.464 local terms energy: -264.048025 where: bonds (distance) C4'-P energy: -44.757 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -59.742 flat angles P-C4'-P energy: -38.744 tors. eta vs tors. theta energy: -74.878 Dist. restrs. and SS energy: -144.000 (S_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: 373 Temperature: 1.050000 Total energy: -983.539890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.539890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.139890 (E_RNA) where: Base-Base interactions energy: -555.225 where: short stacking energy: -237.653 Base-Backbone interact. energy: 0.664 local terms energy: -288.578974 where: bonds (distance) C4'-P energy: -58.234 bonds (distance) P-C4' energy: -57.846 flat angles C4'-P-C4' energy: -51.046 flat angles P-C4'-P energy: -45.031 tors. eta vs tors. theta energy: -76.421 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -963.149108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.149108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.149108 (E_RNA) where: Base-Base interactions energy: -559.769 where: short stacking energy: -226.051 Base-Backbone interact. energy: -2.063 local terms energy: -257.317252 where: bonds (distance) C4'-P energy: -50.203 bonds (distance) P-C4' energy: -51.639 flat angles C4'-P-C4' energy: -57.162 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -65.802 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -897.787932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.787932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.587932 (E_RNA) where: Base-Base interactions energy: -509.690 where: short stacking energy: -218.281 Base-Backbone interact. energy: -0.248 local terms energy: -245.649752 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -50.882 flat angles C4'-P-C4' energy: -48.232 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -66.617 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -822.396116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.396116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.396116 (E_RNA) where: Base-Base interactions energy: -443.738 where: short stacking energy: -199.589 Base-Backbone interact. energy: -0.756 local terms energy: -233.902442 where: bonds (distance) C4'-P energy: -50.445 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -57.636 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: -144.000 (S_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: 373 Temperature: 1.250000 Total energy: -820.403341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.403341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.403341 (E_RNA) where: Base-Base interactions energy: -445.500 where: short stacking energy: -179.481 Base-Backbone interact. energy: -0.049 local terms energy: -239.853972 where: bonds (distance) C4'-P energy: -48.074 bonds (distance) P-C4' energy: -57.881 flat angles C4'-P-C4' energy: -55.526 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: -135.000 (S_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: 373 Temperature: 1.300000 Total energy: -780.273867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.273867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.073867 (E_RNA) where: Base-Base interactions energy: -412.761 where: short stacking energy: -162.631 Base-Backbone interact. energy: -1.502 local terms energy: -223.811292 where: bonds (distance) C4'-P energy: -48.753 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -770.591655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.591655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.991655 (E_RNA) where: Base-Base interactions energy: -414.523 where: short stacking energy: -183.757 Base-Backbone interact. energy: 1.788 local terms energy: -219.256587 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -51.511 flat angles C4'-P-C4' energy: -46.593 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1089.018129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.018129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.818129 (E_RNA) where: Base-Base interactions energy: -628.716 where: short stacking energy: -271.196 Base-Backbone interact. energy: -0.750 local terms energy: -317.351720 where: bonds (distance) C4'-P energy: -57.241 bonds (distance) P-C4' energy: -63.469 flat angles C4'-P-C4' energy: -67.365 flat angles P-C4'-P energy: -50.232 tors. eta vs tors. theta energy: -79.044 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1042.191163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.191163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.791163 (E_RNA) where: Base-Base interactions energy: -616.499 where: short stacking energy: -252.996 Base-Backbone interact. energy: -1.706 local terms energy: -283.586132 where: bonds (distance) C4'-P energy: -54.767 bonds (distance) P-C4' energy: -54.228 flat angles C4'-P-C4' energy: -63.721 flat angles P-C4'-P energy: -39.831 tors. eta vs tors. theta energy: -71.039 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1012.089652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.089652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.489652 (E_RNA) where: Base-Base interactions energy: -577.479 where: short stacking energy: -254.562 Base-Backbone interact. energy: -0.039 local terms energy: -295.971697 where: bonds (distance) C4'-P energy: -56.799 bonds (distance) P-C4' energy: -55.952 flat angles C4'-P-C4' energy: -59.270 flat angles P-C4'-P energy: -42.972 tors. eta vs tors. theta energy: -80.979 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -963.440771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.440771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.040771 (E_RNA) where: Base-Base interactions energy: -537.066 where: short stacking energy: -234.866 Base-Backbone interact. energy: -0.211 local terms energy: -285.763489 where: bonds (distance) C4'-P energy: -52.065 bonds (distance) P-C4' energy: -62.898 flat angles C4'-P-C4' energy: -59.821 flat angles P-C4'-P energy: -44.079 tors. eta vs tors. theta energy: -66.901 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -955.162794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.162794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.762794 (E_RNA) where: Base-Base interactions energy: -555.108 where: short stacking energy: -226.775 Base-Backbone interact. energy: -0.612 local terms energy: -259.042315 where: bonds (distance) C4'-P energy: -50.613 bonds (distance) P-C4' energy: -55.693 flat angles C4'-P-C4' energy: -58.818 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -61.978 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -890.820020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.820020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.620020 (E_RNA) where: Base-Base interactions energy: -490.758 where: short stacking energy: -203.940 Base-Backbone interact. energy: -0.492 local terms energy: -257.370462 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -58.701 flat angles C4'-P-C4' energy: -60.258 flat angles P-C4'-P energy: -39.680 tors. eta vs tors. theta energy: -58.501 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -835.952228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.952228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.752228 (E_RNA) where: Base-Base interactions energy: -446.408 where: short stacking energy: -191.756 Base-Backbone interact. energy: -1.161 local terms energy: -246.184008 where: bonds (distance) C4'-P energy: -49.752 bonds (distance) P-C4' energy: -54.917 flat angles C4'-P-C4' energy: -50.949 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -54.331 Dist. restrs. and SS energy: -142.200 (S_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: 374 Temperature: 1.250000 Total energy: -820.060110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.060110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.660110 (E_RNA) where: Base-Base interactions energy: -442.091 where: short stacking energy: -187.009 Base-Backbone interact. energy: -0.519 local terms energy: -237.050068 where: bonds (distance) C4'-P energy: -56.864 bonds (distance) P-C4' energy: -46.940 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -777.558833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.558833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.358833 (E_RNA) where: Base-Base interactions energy: -441.319 where: short stacking energy: -185.054 Base-Backbone interact. energy: -0.288 local terms energy: -193.751755 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -774.577082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.577082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.577082 (E_RNA) where: Base-Base interactions energy: -425.212 where: short stacking energy: -170.072 Base-Backbone interact. energy: -1.139 local terms energy: -204.226449 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -56.298 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: -144.000 (S_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: 375 Temperature: 0.900000 Total energy: -1104.843944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.843944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.843944 (E_RNA) where: Base-Base interactions energy: -655.580 where: short stacking energy: -284.253 Base-Backbone interact. energy: 1.234 local terms energy: -306.497619 where: bonds (distance) C4'-P energy: -49.238 bonds (distance) P-C4' energy: -56.368 flat angles C4'-P-C4' energy: -65.915 flat angles P-C4'-P energy: -50.964 tors. eta vs tors. theta energy: -84.013 Dist. restrs. and SS energy: -144.000 (S_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: 375 Temperature: 0.950000 Total energy: -1037.175126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.175126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.175126 (E_RNA) where: Base-Base interactions energy: -609.032 where: short stacking energy: -275.567 Base-Backbone interact. energy: 1.063 local terms energy: -285.205715 where: bonds (distance) C4'-P energy: -58.463 bonds (distance) P-C4' energy: -51.398 flat angles C4'-P-C4' energy: -55.145 flat angles P-C4'-P energy: -40.901 tors. eta vs tors. theta energy: -79.299 Dist. restrs. and SS energy: -144.000 (S_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: 375 Temperature: 1.000000 Total energy: -996.849338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.849338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.649338 (E_RNA) where: Base-Base interactions energy: -564.204 where: short stacking energy: -256.313 Base-Backbone interact. energy: -0.533 local terms energy: -289.912234 where: bonds (distance) C4'-P energy: -51.132 bonds (distance) P-C4' energy: -59.716 flat angles C4'-P-C4' energy: -59.550 flat angles P-C4'-P energy: -40.819 tors. eta vs tors. theta energy: -78.695 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -974.302609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.302609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.302609 (E_RNA) where: Base-Base interactions energy: -562.240 where: short stacking energy: -248.463 Base-Backbone interact. energy: -0.510 local terms energy: -267.553005 where: bonds (distance) C4'-P energy: -51.610 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -58.544 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -74.650 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -941.302078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.302078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.302078 (E_RNA) where: Base-Base interactions energy: -535.497 where: short stacking energy: -235.835 Base-Backbone interact. energy: -0.770 local terms energy: -261.035181 where: bonds (distance) C4'-P energy: -52.227 bonds (distance) P-C4' energy: -53.869 flat angles C4'-P-C4' energy: -57.102 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -73.360 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -882.238743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.238743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.038743 (E_RNA) where: Base-Base interactions energy: -489.918 where: short stacking energy: -208.842 Base-Backbone interact. energy: -0.126 local terms energy: -249.994658 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -52.686 flat angles P-C4'-P energy: -44.338 tors. eta vs tors. theta energy: -61.348 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -844.695172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.695172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.095172 (E_RNA) where: Base-Base interactions energy: -454.625 where: short stacking energy: -195.274 Base-Backbone interact. energy: 0.032 local terms energy: -251.501732 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -63.315 flat angles P-C4'-P energy: -36.250 tors. eta vs tors. theta energy: -58.048 Dist. restrs. and SS energy: -138.600 (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: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -821.532107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.532107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.932107 (E_RNA) where: Base-Base interactions energy: -457.159 where: short stacking energy: -190.049 Base-Backbone interact. energy: -0.694 local terms energy: -225.079527 where: bonds (distance) C4'-P energy: -51.476 bonds (distance) P-C4' energy: -50.537 flat angles C4'-P-C4' energy: -50.196 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -52.918 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -761.587683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.587683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.587683 (E_RNA) where: Base-Base interactions energy: -415.965 where: short stacking energy: -161.736 Base-Backbone interact. energy: -0.833 local terms energy: -209.789755 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -50.406 flat angles C4'-P-C4' energy: -38.271 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -780.427788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.427788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.027788 (E_RNA) where: Base-Base interactions energy: -411.782 where: short stacking energy: -178.084 Base-Backbone interact. energy: 2.866 local terms energy: -231.112175 where: bonds (distance) C4'-P energy: -53.074 bonds (distance) P-C4' energy: -55.534 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1078.307954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.307954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.307954 (E_RNA) where: Base-Base interactions energy: -631.768 where: short stacking energy: -271.108 Base-Backbone interact. energy: -3.419 local terms energy: -299.121416 where: bonds (distance) C4'-P energy: -60.148 bonds (distance) P-C4' energy: -57.857 flat angles C4'-P-C4' energy: -69.016 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -80.093 Dist. restrs. and SS energy: -144.000 (S_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: 376 Temperature: 0.950000 Total energy: -1052.274531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.274531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.274531 (E_RNA) where: Base-Base interactions energy: -615.814 where: short stacking energy: -275.654 Base-Backbone interact. energy: -0.577 local terms energy: -291.883074 where: bonds (distance) C4'-P energy: -55.920 bonds (distance) P-C4' energy: -50.053 flat angles C4'-P-C4' energy: -63.622 flat angles P-C4'-P energy: -48.310 tors. eta vs tors. theta energy: -73.979 Dist. restrs. and SS energy: -144.000 (S_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: 376 Temperature: 1.000000 Total energy: -992.601478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.601478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.401478 (E_RNA) where: Base-Base interactions energy: -557.206 where: short stacking energy: -255.589 Base-Backbone interact. energy: -0.667 local terms energy: -292.528989 where: bonds (distance) C4'-P energy: -54.367 bonds (distance) P-C4' energy: -59.314 flat angles C4'-P-C4' energy: -64.586 flat angles P-C4'-P energy: -39.156 tors. eta vs tors. theta energy: -75.105 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -979.771082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.771082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.571082 (E_RNA) where: Base-Base interactions energy: -558.769 where: short stacking energy: -240.033 Base-Backbone interact. energy: -0.676 local terms energy: -278.126666 where: bonds (distance) C4'-P energy: -53.695 bonds (distance) P-C4' energy: -55.726 flat angles C4'-P-C4' energy: -59.900 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -70.738 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -948.225833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.225833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.825833 (E_RNA) where: Base-Base interactions energy: -549.649 where: short stacking energy: -240.896 Base-Backbone interact. energy: 0.323 local terms energy: -258.499870 where: bonds (distance) C4'-P energy: -42.711 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -61.899 flat angles P-C4'-P energy: -38.802 tors. eta vs tors. theta energy: -66.307 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -902.083523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.083523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.683523 (E_RNA) where: Base-Base interactions energy: -504.875 where: short stacking energy: -235.995 Base-Backbone interact. energy: -0.719 local terms energy: -256.089322 where: bonds (distance) C4'-P energy: -49.529 bonds (distance) P-C4' energy: -60.015 flat angles C4'-P-C4' energy: -53.211 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -63.401 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -840.442060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.442060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.442060 (E_RNA) where: Base-Base interactions energy: -468.437 where: short stacking energy: -187.103 Base-Backbone interact. energy: 1.689 local terms energy: -229.693695 where: bonds (distance) C4'-P energy: -49.639 bonds (distance) P-C4' energy: -58.917 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -53.112 Dist. restrs. and SS energy: -144.000 (S_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: 376 Temperature: 1.250000 Total energy: -799.591503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.591503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.591503 (E_RNA) where: Base-Base interactions energy: -446.075 where: short stacking energy: -184.825 Base-Backbone interact. energy: 1.161 local terms energy: -210.677846 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -54.982 flat angles C4'-P-C4' energy: -46.081 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -795.513622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.513622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.113622 (E_RNA) where: Base-Base interactions energy: -431.404 where: short stacking energy: -178.271 Base-Backbone interact. energy: -0.816 local terms energy: -222.893942 where: bonds (distance) C4'-P energy: -53.873 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -58.068 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -764.655920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.655920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.855920 (E_RNA) where: Base-Base interactions energy: -416.740 where: short stacking energy: -168.652 Base-Backbone interact. energy: 2.239 local terms energy: -213.355002 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -52.292 flat angles C4'-P-C4' energy: -55.950 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1103.959174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.959174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.959174 (E_RNA) where: Base-Base interactions energy: -662.914 where: short stacking energy: -297.305 Base-Backbone interact. energy: -1.830 local terms energy: -295.215152 where: bonds (distance) C4'-P energy: -58.072 bonds (distance) P-C4' energy: -57.057 flat angles C4'-P-C4' energy: -57.532 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -87.560 Dist. restrs. and SS energy: -144.000 (S_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: 377 Temperature: 0.950000 Total energy: -1041.106084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.106084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.106084 (E_RNA) where: Base-Base interactions energy: -599.754 where: short stacking energy: -273.364 Base-Backbone interact. energy: 0.856 local terms energy: -298.208768 where: bonds (distance) C4'-P energy: -52.862 bonds (distance) P-C4' energy: -55.055 flat angles C4'-P-C4' energy: -62.387 flat angles P-C4'-P energy: -48.534 tors. eta vs tors. theta energy: -79.371 Dist. restrs. and SS energy: -144.000 (S_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: 377 Temperature: 1.000000 Total energy: -992.823041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.823041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.823041 (E_RNA) where: Base-Base interactions energy: -577.080 where: short stacking energy: -252.754 Base-Backbone interact. energy: -0.560 local terms energy: -271.183541 where: bonds (distance) C4'-P energy: -50.317 bonds (distance) P-C4' energy: -52.777 flat angles C4'-P-C4' energy: -61.158 flat angles P-C4'-P energy: -37.158 tors. eta vs tors. theta energy: -69.774 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -981.846726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.846726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.846726 (E_RNA) where: Base-Base interactions energy: -582.624 where: short stacking energy: -263.128 Base-Backbone interact. energy: 0.683 local terms energy: -255.904928 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -52.048 flat angles C4'-P-C4' energy: -57.712 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -73.883 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -944.587727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.587727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.387727 (E_RNA) where: Base-Base interactions energy: -519.439 where: short stacking energy: -229.365 Base-Backbone interact. energy: -1.027 local terms energy: -281.921447 where: bonds (distance) C4'-P energy: -57.588 bonds (distance) P-C4' energy: -59.511 flat angles C4'-P-C4' energy: -57.341 flat angles P-C4'-P energy: -39.065 tors. eta vs tors. theta energy: -68.416 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -879.429658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.429658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.429658 (E_RNA) where: Base-Base interactions energy: -493.866 where: short stacking energy: -207.083 Base-Backbone interact. energy: -0.353 local terms energy: -241.210543 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -55.909 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -54.882 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -844.832715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.832715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.432715 (E_RNA) where: Base-Base interactions energy: -462.263 where: short stacking energy: -208.990 Base-Backbone interact. energy: -2.245 local terms energy: -239.924276 where: bonds (distance) C4'-P energy: -50.288 bonds (distance) P-C4' energy: -47.380 flat angles C4'-P-C4' energy: -54.957 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -55.575 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -838.666797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.666797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.266797 (E_RNA) where: Base-Base interactions energy: -444.082 where: short stacking energy: -192.427 Base-Backbone interact. energy: -0.748 local terms energy: -253.437019 where: bonds (distance) C4'-P energy: -57.633 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -52.479 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -56.493 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -815.348159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.348159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.748159 (E_RNA) where: Base-Base interactions energy: -442.642 where: short stacking energy: -179.125 Base-Backbone interact. energy: 1.063 local terms energy: -235.168712 where: bonds (distance) C4'-P energy: -51.266 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -52.564 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -769.332952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.332952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.532952 (E_RNA) where: Base-Base interactions energy: -414.745 where: short stacking energy: -178.385 Base-Backbone interact. energy: -1.220 local terms energy: -216.567898 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1099.310805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.310805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.110805 (E_RNA) where: Base-Base interactions energy: -647.947 where: short stacking energy: -290.691 Base-Backbone interact. energy: -1.798 local terms energy: -307.365915 where: bonds (distance) C4'-P energy: -55.187 bonds (distance) P-C4' energy: -53.613 flat angles C4'-P-C4' energy: -67.266 flat angles P-C4'-P energy: -39.824 tors. eta vs tors. theta energy: -91.476 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1037.529124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.529124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.529124 (E_RNA) where: Base-Base interactions energy: -609.531 where: short stacking energy: -249.744 Base-Backbone interact. energy: -1.074 local terms energy: -282.924455 where: bonds (distance) C4'-P energy: -53.898 bonds (distance) P-C4' energy: -61.180 flat angles C4'-P-C4' energy: -59.590 flat angles P-C4'-P energy: -38.923 tors. eta vs tors. theta energy: -69.334 Dist. restrs. and SS energy: -144.000 (S_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: 378 Temperature: 1.000000 Total energy: -993.443658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.443658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.243658 (E_RNA) where: Base-Base interactions energy: -554.286 where: short stacking energy: -256.600 Base-Backbone interact. energy: -0.156 local terms energy: -296.801939 where: bonds (distance) C4'-P energy: -58.839 bonds (distance) P-C4' energy: -60.323 flat angles C4'-P-C4' energy: -56.362 flat angles P-C4'-P energy: -45.217 tors. eta vs tors. theta energy: -76.060 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -972.070712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.070712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.070712 (E_RNA) where: Base-Base interactions energy: -554.998 where: short stacking energy: -239.917 Base-Backbone interact. energy: -0.366 local terms energy: -272.706999 where: bonds (distance) C4'-P energy: -55.282 bonds (distance) P-C4' energy: -51.927 flat angles C4'-P-C4' energy: -59.382 flat angles P-C4'-P energy: -44.268 tors. eta vs tors. theta energy: -61.847 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -953.389820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.389820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.789820 (E_RNA) where: Base-Base interactions energy: -537.949 where: short stacking energy: -236.505 Base-Backbone interact. energy: -0.539 local terms energy: -276.301085 where: bonds (distance) C4'-P energy: -51.847 bonds (distance) P-C4' energy: -50.464 flat angles C4'-P-C4' energy: -58.444 flat angles P-C4'-P energy: -50.647 tors. eta vs tors. theta energy: -64.899 Dist. restrs. and SS energy: -138.600 (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: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -909.690387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.690387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.090387 (E_RNA) where: Base-Base interactions energy: -516.653 where: short stacking energy: -233.941 Base-Backbone interact. energy: -2.673 local terms energy: -251.764519 where: bonds (distance) C4'-P energy: -50.160 bonds (distance) P-C4' energy: -50.340 flat angles C4'-P-C4' energy: -50.873 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -68.086 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -848.457962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.457962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.257962 (E_RNA) where: Base-Base interactions energy: -474.288 where: short stacking energy: -206.769 Base-Backbone interact. energy: -0.868 local terms energy: -231.102083 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -54.682 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -816.873467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.873467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.873467 (E_RNA) where: Base-Base interactions energy: -442.908 where: short stacking energy: -186.140 Base-Backbone interact. energy: -0.147 local terms energy: -229.817730 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -53.654 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: -144.000 (S_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: 378 Temperature: 1.300000 Total energy: -806.932899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.932899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.732899 (E_RNA) where: Base-Base interactions energy: -447.784 where: short stacking energy: -190.158 Base-Backbone interact. energy: -0.220 local terms energy: -216.729755 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -57.714 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -758.367225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.367225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.567225 (E_RNA) where: Base-Base interactions energy: -413.106 where: short stacking energy: -160.763 Base-Backbone interact. energy: 0.084 local terms energy: -208.545297 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1111.719863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.719863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.319863 (E_RNA) where: Base-Base interactions energy: -660.152 where: short stacking energy: -283.253 Base-Backbone interact. energy: -1.744 local terms energy: -309.424079 where: bonds (distance) C4'-P energy: -61.787 bonds (distance) P-C4' energy: -54.465 flat angles C4'-P-C4' energy: -60.090 flat angles P-C4'-P energy: -46.419 tors. eta vs tors. theta energy: -86.662 Dist. restrs. and SS energy: -140.400 (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: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1053.033252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.033252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.633252 (E_RNA) where: Base-Base interactions energy: -637.435 where: short stacking energy: -280.502 Base-Backbone interact. energy: -1.919 local terms energy: -273.278905 where: bonds (distance) C4'-P energy: -48.533 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -62.635 flat angles P-C4'-P energy: -42.770 tors. eta vs tors. theta energy: -74.320 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -985.260122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.260122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.860122 (E_RNA) where: Base-Base interactions energy: -564.055 where: short stacking energy: -252.607 Base-Backbone interact. energy: 0.135 local terms energy: -280.940020 where: bonds (distance) C4'-P energy: -60.072 bonds (distance) P-C4' energy: -59.450 flat angles C4'-P-C4' energy: -47.849 flat angles P-C4'-P energy: -40.922 tors. eta vs tors. theta energy: -72.646 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -975.777495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.777495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.377495 (E_RNA) where: Base-Base interactions energy: -557.151 where: short stacking energy: -241.429 Base-Backbone interact. energy: -0.562 local terms energy: -277.664429 where: bonds (distance) C4'-P energy: -50.629 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -62.003 flat angles P-C4'-P energy: -39.191 tors. eta vs tors. theta energy: -72.699 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -918.495563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.495563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.495563 (E_RNA) where: Base-Base interactions energy: -522.493 where: short stacking energy: -229.144 Base-Backbone interact. energy: 0.725 local terms energy: -252.727971 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -50.712 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -71.408 Dist. restrs. and SS energy: -144.000 (S_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: 379 Temperature: 1.150000 Total energy: -932.227275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.227275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.027275 (E_RNA) where: Base-Base interactions energy: -530.890 where: short stacking energy: -234.702 Base-Backbone interact. energy: -2.380 local terms energy: -256.757538 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -55.325 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -42.977 tors. eta vs tors. theta energy: -66.944 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -855.639748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.639748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.639748 (E_RNA) where: Base-Base interactions energy: -462.194 where: short stacking energy: -203.832 Base-Backbone interact. energy: 1.208 local terms energy: -250.653838 where: bonds (distance) C4'-P energy: -50.030 bonds (distance) P-C4' energy: -54.237 flat angles C4'-P-C4' energy: -59.722 flat angles P-C4'-P energy: -37.546 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -854.615841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.615841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.615841 (E_RNA) where: Base-Base interactions energy: -463.626 where: short stacking energy: -205.680 Base-Backbone interact. energy: -0.701 local terms energy: -255.288584 where: bonds (distance) C4'-P energy: -53.817 bonds (distance) P-C4' energy: -50.426 flat angles C4'-P-C4' energy: -47.270 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -64.341 Dist. restrs. and SS energy: -135.000 (S_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: 379 Temperature: 1.300000 Total energy: -779.832280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.832280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.632280 (E_RNA) where: Base-Base interactions energy: -420.223 where: short stacking energy: -175.688 Base-Backbone interact. energy: -0.844 local terms energy: -216.565830 where: bonds (distance) C4'-P energy: -55.023 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -759.475639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.475639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.275639 (E_RNA) where: Base-Base interactions energy: -417.368 where: short stacking energy: -181.322 Base-Backbone interact. energy: 0.986 local terms energy: -200.893405 where: bonds (distance) C4'-P energy: -48.844 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -51.933 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1099.228441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.228441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.028441 (E_RNA) where: Base-Base interactions energy: -636.971 where: short stacking energy: -294.661 Base-Backbone interact. energy: -1.958 local terms energy: -318.099485 where: bonds (distance) C4'-P energy: -55.721 bonds (distance) P-C4' energy: -59.201 flat angles C4'-P-C4' energy: -68.639 flat angles P-C4'-P energy: -44.338 tors. eta vs tors. theta energy: -90.201 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1051.036328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.036328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.036328 (E_RNA) where: Base-Base interactions energy: -622.475 where: short stacking energy: -261.233 Base-Backbone interact. energy: 0.222 local terms energy: -284.782822 where: bonds (distance) C4'-P energy: -51.015 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -63.647 flat angles P-C4'-P energy: -42.855 tors. eta vs tors. theta energy: -80.064 Dist. restrs. and SS energy: -144.000 (S_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: 380 Temperature: 1.000000 Total energy: -1007.426465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.426465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.226465 (E_RNA) where: Base-Base interactions energy: -577.625 where: short stacking energy: -259.086 Base-Backbone interact. energy: -0.504 local terms energy: -287.097083 where: bonds (distance) C4'-P energy: -53.282 bonds (distance) P-C4' energy: -58.704 flat angles C4'-P-C4' energy: -58.966 flat angles P-C4'-P energy: -39.202 tors. eta vs tors. theta energy: -76.942 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -972.974471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.974471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.774471 (E_RNA) where: Base-Base interactions energy: -542.872 where: short stacking energy: -250.358 Base-Backbone interact. energy: -0.523 local terms energy: -287.378797 where: bonds (distance) C4'-P energy: -58.539 bonds (distance) P-C4' energy: -51.365 flat angles C4'-P-C4' energy: -62.723 flat angles P-C4'-P energy: -43.511 tors. eta vs tors. theta energy: -71.240 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -973.590212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.590212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.390212 (E_RNA) where: Base-Base interactions energy: -557.974 where: short stacking energy: -251.803 Base-Backbone interact. energy: 1.150 local terms energy: -274.565914 where: bonds (distance) C4'-P energy: -53.761 bonds (distance) P-C4' energy: -54.960 flat angles C4'-P-C4' energy: -52.641 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -81.131 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -901.648962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.648962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.448962 (E_RNA) where: Base-Base interactions energy: -515.519 where: short stacking energy: -215.006 Base-Backbone interact. energy: 1.534 local terms energy: -245.464008 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -48.128 flat angles C4'-P-C4' energy: -56.807 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -64.195 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -857.334876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.334876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.334876 (E_RNA) where: Base-Base interactions energy: -477.662 where: short stacking energy: -193.976 Base-Backbone interact. energy: -1.002 local terms energy: -234.671089 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -53.442 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -40.997 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -834.635465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.635465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.235465 (E_RNA) where: Base-Base interactions energy: -468.404 where: short stacking energy: -186.570 Base-Backbone interact. energy: -0.937 local terms energy: -224.894283 where: bonds (distance) C4'-P energy: -54.044 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -795.543639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.543639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.543639 (E_RNA) where: Base-Base interactions energy: -433.616 where: short stacking energy: -166.688 Base-Backbone interact. energy: -0.814 local terms energy: -226.113943 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -61.088 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -755.444738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.444738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.244738 (E_RNA) where: Base-Base interactions energy: -413.236 where: short stacking energy: -158.959 Base-Backbone interact. energy: -0.215 local terms energy: -199.793685 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -53.835 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -33.007 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1107.309942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.309942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.309942 (E_RNA) where: Base-Base interactions energy: -648.307 where: short stacking energy: -288.038 Base-Backbone interact. energy: -1.786 local terms energy: -313.216832 where: bonds (distance) C4'-P energy: -55.981 bonds (distance) P-C4' energy: -58.450 flat angles C4'-P-C4' energy: -69.286 flat angles P-C4'-P energy: -46.747 tors. eta vs tors. theta energy: -82.753 Dist. restrs. and SS energy: -144.000 (S_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: 381 Temperature: 0.950000 Total energy: -1039.851541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.851541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.651541 (E_RNA) where: Base-Base interactions energy: -606.457 where: short stacking energy: -270.940 Base-Backbone interact. energy: 5.704 local terms energy: -296.898379 where: bonds (distance) C4'-P energy: -52.640 bonds (distance) P-C4' energy: -57.585 flat angles C4'-P-C4' energy: -61.133 flat angles P-C4'-P energy: -43.193 tors. eta vs tors. theta energy: -82.347 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -978.191507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.191507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.991507 (E_RNA) where: Base-Base interactions energy: -568.210 where: short stacking energy: -257.389 Base-Backbone interact. energy: -0.313 local terms energy: -267.467725 where: bonds (distance) C4'-P energy: -50.654 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -60.367 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -71.807 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -998.432789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.432789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.432789 (E_RNA) where: Base-Base interactions energy: -571.439 where: short stacking energy: -242.160 Base-Backbone interact. energy: -0.420 local terms energy: -282.573989 where: bonds (distance) C4'-P energy: -52.811 bonds (distance) P-C4' energy: -57.370 flat angles C4'-P-C4' energy: -50.806 flat angles P-C4'-P energy: -42.137 tors. eta vs tors. theta energy: -79.450 Dist. restrs. and SS energy: -144.000 (S_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: 381 Temperature: 1.100000 Total energy: -946.179109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.179109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.179109 (E_RNA) where: Base-Base interactions energy: -530.923 where: short stacking energy: -232.986 Base-Backbone interact. energy: -0.336 local terms energy: -270.920544 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -54.663 flat angles C4'-P-C4' energy: -65.323 flat angles P-C4'-P energy: -37.292 tors. eta vs tors. theta energy: -67.278 Dist. restrs. and SS energy: -144.000 (S_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: 381 Temperature: 1.150000 Total energy: -930.821846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.821846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.621846 (E_RNA) where: Base-Base interactions energy: -529.874 where: short stacking energy: -239.122 Base-Backbone interact. energy: -0.631 local terms energy: -258.116614 where: bonds (distance) C4'-P energy: -53.915 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -66.103 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -62.230 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -847.917496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.917496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.717496 (E_RNA) where: Base-Base interactions energy: -466.729 where: short stacking energy: -204.493 Base-Backbone interact. energy: -0.492 local terms energy: -238.496346 where: bonds (distance) C4'-P energy: -54.219 bonds (distance) P-C4' energy: -54.647 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: -142.200 (S_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: 381 Temperature: 1.250000 Total energy: -826.171488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.171488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.571488 (E_RNA) where: Base-Base interactions energy: -452.850 where: short stacking energy: -185.199 Base-Backbone interact. energy: 0.142 local terms energy: -234.863829 where: bonds (distance) C4'-P energy: -53.725 bonds (distance) P-C4' energy: -45.178 flat angles C4'-P-C4' energy: -51.308 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -52.247 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -796.477185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.477185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.277185 (E_RNA) where: Base-Base interactions energy: -428.045 where: short stacking energy: -168.115 Base-Backbone interact. energy: 0.607 local terms energy: -226.839818 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -51.889 flat angles P-C4'-P energy: -36.940 tors. eta vs tors. theta energy: -44.728 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -726.775180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.775180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.775180 (E_RNA) where: Base-Base interactions energy: -385.486 where: short stacking energy: -153.835 Base-Backbone interact. energy: 2.457 local terms energy: -208.745774 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -56.343 flat angles C4'-P-C4' energy: -48.024 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -28.962 Dist. restrs. and SS energy: -135.000 (S_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: 382 Temperature: 0.900000 Total energy: -1100.469076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.469076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.269076 (E_RNA) where: Base-Base interactions energy: -652.234 where: short stacking energy: -265.331 Base-Backbone interact. energy: -1.838 local terms energy: -304.196298 where: bonds (distance) C4'-P energy: -57.953 bonds (distance) P-C4' energy: -65.624 flat angles C4'-P-C4' energy: -65.444 flat angles P-C4'-P energy: -41.457 tors. eta vs tors. theta energy: -73.717 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1038.137489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.137489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.137489 (E_RNA) where: Base-Base interactions energy: -604.691 where: short stacking energy: -260.930 Base-Backbone interact. energy: -1.452 local terms energy: -287.994746 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -57.568 flat angles C4'-P-C4' energy: -65.709 flat angles P-C4'-P energy: -40.806 tors. eta vs tors. theta energy: -76.774 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1031.160788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.160788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.160788 (E_RNA) where: Base-Base interactions energy: -615.504 where: short stacking energy: -278.136 Base-Backbone interact. energy: -1.116 local terms energy: -270.540692 where: bonds (distance) C4'-P energy: -51.297 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -51.622 flat angles P-C4'-P energy: -41.608 tors. eta vs tors. theta energy: -76.084 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -970.285207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.285207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.085207 (E_RNA) where: Base-Base interactions energy: -548.464 where: short stacking energy: -250.198 Base-Backbone interact. energy: -0.376 local terms energy: -279.245588 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -57.979 flat angles C4'-P-C4' energy: -58.180 flat angles P-C4'-P energy: -40.158 tors. eta vs tors. theta energy: -76.823 Dist. restrs. and SS energy: -142.200 (S_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: 382 Temperature: 1.100000 Total energy: -956.061928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.061928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.061928 (E_RNA) where: Base-Base interactions energy: -538.938 where: short stacking energy: -244.997 Base-Backbone interact. energy: -1.412 local terms energy: -271.711964 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -52.800 flat angles C4'-P-C4' energy: -61.172 flat angles P-C4'-P energy: -43.630 tors. eta vs tors. theta energy: -67.283 Dist. restrs. and SS energy: -144.000 (S_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: 382 Temperature: 1.150000 Total energy: -911.780772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.780772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.780772 (E_RNA) where: Base-Base interactions energy: -513.179 where: short stacking energy: -215.272 Base-Backbone interact. energy: -0.935 local terms energy: -253.666264 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -48.552 flat angles C4'-P-C4' energy: -55.567 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -64.493 Dist. restrs. and SS energy: -144.000 (S_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: -860.678779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.678779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.278779 (E_RNA) where: Base-Base interactions energy: -487.270 where: short stacking energy: -220.966 Base-Backbone interact. energy: -0.927 local terms energy: -232.082299 where: bonds (distance) C4'-P energy: -49.370 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -54.022 Dist. restrs. and SS energy: -140.400 (S_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: 382 Temperature: 1.250000 Total energy: -851.095648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.095648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.695648 (E_RNA) where: Base-Base interactions energy: -484.445 where: short stacking energy: -205.972 Base-Backbone interact. energy: 0.184 local terms energy: -226.434883 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -55.314 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -35.113 tors. eta vs tors. theta energy: -53.279 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -764.970294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.970294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.970294 (E_RNA) where: Base-Base interactions energy: -419.105 where: short stacking energy: -168.407 Base-Backbone interact. energy: -1.034 local terms energy: -200.830754 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: -144.000 (S_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: 382 Temperature: 1.350000 Total energy: -751.446779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.446779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.246779 (E_RNA) where: Base-Base interactions energy: -398.249 where: short stacking energy: -174.573 Base-Backbone interact. energy: -0.002 local terms energy: -210.995962 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -52.957 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1119.077525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.077525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.877525 (E_RNA) where: Base-Base interactions energy: -654.328 where: short stacking energy: -284.553 Base-Backbone interact. energy: -0.349 local terms energy: -322.199709 where: bonds (distance) C4'-P energy: -61.111 bonds (distance) P-C4' energy: -64.477 flat angles C4'-P-C4' energy: -65.078 flat angles P-C4'-P energy: -50.127 tors. eta vs tors. theta energy: -81.407 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1039.548228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.548228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.548228 (E_RNA) where: Base-Base interactions energy: -603.633 where: short stacking energy: -266.270 Base-Backbone interact. energy: -0.671 local terms energy: -291.244328 where: bonds (distance) C4'-P energy: -51.237 bonds (distance) P-C4' energy: -56.893 flat angles C4'-P-C4' energy: -67.330 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -79.709 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1043.999253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.999253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.799253 (E_RNA) where: Base-Base interactions energy: -605.191 where: short stacking energy: -269.312 Base-Backbone interact. energy: 0.610 local terms energy: -297.218555 where: bonds (distance) C4'-P energy: -46.922 bonds (distance) P-C4' energy: -53.399 flat angles C4'-P-C4' energy: -69.204 flat angles P-C4'-P energy: -50.699 tors. eta vs tors. theta energy: -76.994 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -968.563662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.563662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.363662 (E_RNA) where: Base-Base interactions energy: -553.762 where: short stacking energy: -234.951 Base-Backbone interact. energy: -1.237 local terms energy: -271.365091 where: bonds (distance) C4'-P energy: -54.265 bonds (distance) P-C4' energy: -55.417 flat angles C4'-P-C4' energy: -56.394 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -70.706 Dist. restrs. and SS energy: -142.200 (S_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: 383 Temperature: 1.100000 Total energy: -957.889807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.889807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.889807 (E_RNA) where: Base-Base interactions energy: -552.645 where: short stacking energy: -237.693 Base-Backbone interact. energy: 0.637 local terms energy: -261.881620 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -56.889 flat angles P-C4'-P energy: -40.798 tors. eta vs tors. theta energy: -72.731 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -902.053277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.053277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.053277 (E_RNA) where: Base-Base interactions energy: -513.716 where: short stacking energy: -221.033 Base-Backbone interact. energy: 1.249 local terms energy: -245.586313 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -53.034 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -67.934 Dist. restrs. and SS energy: -144.000 (S_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: 383 Temperature: 1.200000 Total energy: -855.523503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.523503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.123503 (E_RNA) where: Base-Base interactions energy: -471.388 where: short stacking energy: -199.190 Base-Backbone interact. energy: -0.754 local terms energy: -242.981786 where: bonds (distance) C4'-P energy: -49.893 bonds (distance) P-C4' energy: -52.117 flat angles C4'-P-C4' energy: -60.033 flat angles P-C4'-P energy: -35.661 tors. eta vs tors. theta energy: -45.279 Dist. restrs. and SS energy: -140.400 (S_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: 383 Temperature: 1.250000 Total energy: -795.480908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.480908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.280908 (E_RNA) where: Base-Base interactions energy: -434.933 where: short stacking energy: -184.312 Base-Backbone interact. energy: -0.500 local terms energy: -217.847347 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -51.519 flat angles C4'-P-C4' energy: -55.968 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -42.487 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -788.503922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.503922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.703922 (E_RNA) where: Base-Base interactions energy: -421.855 where: short stacking energy: -183.947 Base-Backbone interact. energy: -0.435 local terms energy: -229.414546 where: bonds (distance) C4'-P energy: -46.887 bonds (distance) P-C4' energy: -48.129 flat angles C4'-P-C4' energy: -56.248 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -747.140613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.140613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.940613 (E_RNA) where: Base-Base interactions energy: -392.219 where: short stacking energy: -154.611 Base-Backbone interact. energy: 1.657 local terms energy: -214.378094 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -50.521 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -41.010 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1091.623758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.623758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.623758 (E_RNA) where: Base-Base interactions energy: -649.297 where: short stacking energy: -278.084 Base-Backbone interact. energy: -0.874 local terms energy: -297.452063 where: bonds (distance) C4'-P energy: -51.239 bonds (distance) P-C4' energy: -63.081 flat angles C4'-P-C4' energy: -62.565 flat angles P-C4'-P energy: -41.229 tors. eta vs tors. theta energy: -79.339 Dist. restrs. and SS energy: -144.000 (S_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: 384 Temperature: 0.950000 Total energy: -1059.961877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.961877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.961877 (E_RNA) where: Base-Base interactions energy: -609.101 where: short stacking energy: -259.423 Base-Backbone interact. energy: -0.609 local terms energy: -306.251855 where: bonds (distance) C4'-P energy: -57.406 bonds (distance) P-C4' energy: -62.428 flat angles C4'-P-C4' energy: -68.886 flat angles P-C4'-P energy: -38.932 tors. eta vs tors. theta energy: -78.600 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -1010.042813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.042813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.642813 (E_RNA) where: Base-Base interactions energy: -573.226 where: short stacking energy: -256.767 Base-Backbone interact. energy: -0.245 local terms energy: -296.172039 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -61.614 flat angles C4'-P-C4' energy: -60.707 flat angles P-C4'-P energy: -47.819 tors. eta vs tors. theta energy: -79.301 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -954.476045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.476045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.076045 (E_RNA) where: Base-Base interactions energy: -531.146 where: short stacking energy: -240.935 Base-Backbone interact. energy: -1.132 local terms energy: -281.797359 where: bonds (distance) C4'-P energy: -54.930 bonds (distance) P-C4' energy: -63.131 flat angles C4'-P-C4' energy: -60.086 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -69.413 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -939.987392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.987392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.587392 (E_RNA) where: Base-Base interactions energy: -550.945 where: short stacking energy: -232.469 Base-Backbone interact. energy: 0.321 local terms energy: -248.963314 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -51.279 flat angles C4'-P-C4' energy: -54.551 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -64.752 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -900.752635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.752635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.552635 (E_RNA) where: Base-Base interactions energy: -508.766 where: short stacking energy: -217.688 Base-Backbone interact. energy: -0.372 local terms energy: -249.414194 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -55.439 flat angles C4'-P-C4' energy: -49.312 flat angles P-C4'-P energy: -40.940 tors. eta vs tors. theta energy: -58.195 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -829.392730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.392730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.992730 (E_RNA) where: Base-Base interactions energy: -442.753 where: short stacking energy: -197.718 Base-Backbone interact. energy: 0.468 local terms energy: -246.707744 where: bonds (distance) C4'-P energy: -52.404 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -44.197 tors. eta vs tors. theta energy: -58.463 Dist. restrs. and SS energy: -140.400 (S_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: 384 Temperature: 1.250000 Total energy: -806.066216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.066216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.066216 (E_RNA) where: Base-Base interactions energy: -431.516 where: short stacking energy: -182.295 Base-Backbone interact. energy: -1.346 local terms energy: -229.204142 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -54.851 flat angles C4'-P-C4' energy: -58.030 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: -144.000 (S_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: 384 Temperature: 1.300000 Total energy: -769.075779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.075779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.675779 (E_RNA) where: Base-Base interactions energy: -409.110 where: short stacking energy: -166.207 Base-Backbone interact. energy: -1.355 local terms energy: -218.211351 where: bonds (distance) C4'-P energy: -51.228 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -745.930235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.930235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.330235 (E_RNA) where: Base-Base interactions energy: -398.143 where: short stacking energy: -158.865 Base-Backbone interact. energy: 0.682 local terms energy: -209.869124 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -48.945 flat angles C4'-P-C4' energy: -51.006 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1099.843504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.843504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.443504 (E_RNA) where: Base-Base interactions energy: -649.350 where: short stacking energy: -268.274 Base-Backbone interact. energy: -2.810 local terms energy: -307.283697 where: bonds (distance) C4'-P energy: -53.551 bonds (distance) P-C4' energy: -62.664 flat angles C4'-P-C4' energy: -65.928 flat angles P-C4'-P energy: -42.915 tors. eta vs tors. theta energy: -82.225 Dist. restrs. and SS energy: -140.400 (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: 385 Temperature: 0.950000 Total energy: -1036.680128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.680128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.680128 (E_RNA) where: Base-Base interactions energy: -603.150 where: short stacking energy: -273.614 Base-Backbone interact. energy: 0.474 local terms energy: -290.003898 where: bonds (distance) C4'-P energy: -57.253 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -61.493 flat angles P-C4'-P energy: -43.110 tors. eta vs tors. theta energy: -82.507 Dist. restrs. and SS energy: -144.000 (S_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: 385 Temperature: 1.000000 Total energy: -1025.297634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.297634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.297634 (E_RNA) where: Base-Base interactions energy: -585.381 where: short stacking energy: -251.320 Base-Backbone interact. energy: -0.256 local terms energy: -295.660205 where: bonds (distance) C4'-P energy: -58.523 bonds (distance) P-C4' energy: -52.119 flat angles C4'-P-C4' energy: -64.498 flat angles P-C4'-P energy: -45.890 tors. eta vs tors. theta energy: -74.631 Dist. restrs. and SS energy: -144.000 (S_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: 385 Temperature: 1.050000 Total energy: -964.973900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.973900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.773900 (E_RNA) where: Base-Base interactions energy: -540.666 where: short stacking energy: -236.169 Base-Backbone interact. energy: 0.531 local terms energy: -282.639175 where: bonds (distance) C4'-P energy: -60.607 bonds (distance) P-C4' energy: -56.011 flat angles C4'-P-C4' energy: -69.090 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -67.382 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -955.047955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.047955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.847955 (E_RNA) where: Base-Base interactions energy: -550.929 where: short stacking energy: -242.962 Base-Backbone interact. energy: -0.891 local terms energy: -261.028164 where: bonds (distance) C4'-P energy: -51.771 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -44.561 tors. eta vs tors. theta energy: -69.502 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -903.930450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.930450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.730450 (E_RNA) where: Base-Base interactions energy: -508.637 where: short stacking energy: -209.733 Base-Backbone interact. energy: -0.907 local terms energy: -252.186317 where: bonds (distance) C4'-P energy: -54.989 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -51.455 flat angles P-C4'-P energy: -39.881 tors. eta vs tors. theta energy: -58.831 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -844.450794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.450794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.450794 (E_RNA) where: Base-Base interactions energy: -456.507 where: short stacking energy: -186.674 Base-Backbone interact. energy: 0.832 local terms energy: -244.775746 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -53.716 flat angles P-C4'-P energy: -43.156 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: -144.000 (S_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: 385 Temperature: 1.250000 Total energy: -807.193239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.193239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.593239 (E_RNA) where: Base-Base interactions energy: -444.438 where: short stacking energy: -202.928 Base-Backbone interact. energy: 0.395 local terms energy: -224.550866 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -49.172 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -56.209 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -779.785621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.785621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.585621 (E_RNA) where: Base-Base interactions energy: -406.693 where: short stacking energy: -171.511 Base-Backbone interact. energy: -2.368 local terms energy: -237.525150 where: bonds (distance) C4'-P energy: -50.015 bonds (distance) P-C4' energy: -53.291 flat angles C4'-P-C4' energy: -59.045 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -43.840 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -748.760099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.760099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.160099 (E_RNA) where: Base-Base interactions energy: -396.851 where: short stacking energy: -166.770 Base-Backbone interact. energy: 2.839 local terms energy: -216.147619 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -49.879 flat angles C4'-P-C4' energy: -50.650 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1110.962897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.962897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.962897 (E_RNA) where: Base-Base interactions energy: -663.135 where: short stacking energy: -285.526 Base-Backbone interact. energy: -0.591 local terms energy: -303.236663 where: bonds (distance) C4'-P energy: -54.370 bonds (distance) P-C4' energy: -60.256 flat angles C4'-P-C4' energy: -62.957 flat angles P-C4'-P energy: -40.678 tors. eta vs tors. theta energy: -84.976 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -1039.124304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.124304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.124304 (E_RNA) where: Base-Base interactions energy: -604.389 where: short stacking energy: -262.425 Base-Backbone interact. energy: -1.064 local terms energy: -289.671168 where: bonds (distance) C4'-P energy: -47.630 bonds (distance) P-C4' energy: -56.324 flat angles C4'-P-C4' energy: -63.717 flat angles P-C4'-P energy: -38.569 tors. eta vs tors. theta energy: -83.431 Dist. restrs. and SS energy: -144.000 (S_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: 386 Temperature: 1.000000 Total energy: -1024.579666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.579666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.579666 (E_RNA) where: Base-Base interactions energy: -574.170 where: short stacking energy: -247.453 Base-Backbone interact. energy: -1.294 local terms energy: -305.115757 where: bonds (distance) C4'-P energy: -55.323 bonds (distance) P-C4' energy: -58.462 flat angles C4'-P-C4' energy: -65.753 flat angles P-C4'-P energy: -45.447 tors. eta vs tors. theta energy: -80.131 Dist. restrs. and SS energy: -144.000 (S_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: 386 Temperature: 1.050000 Total energy: -969.993255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.993255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.393255 (E_RNA) where: Base-Base interactions energy: -541.559 where: short stacking energy: -246.872 Base-Backbone interact. energy: -0.910 local terms energy: -288.924695 where: bonds (distance) C4'-P energy: -64.075 bonds (distance) P-C4' energy: -50.107 flat angles C4'-P-C4' energy: -63.109 flat angles P-C4'-P energy: -44.795 tors. eta vs tors. theta energy: -66.839 Dist. restrs. and SS energy: -138.600 (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: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -938.703280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.703280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.303280 (E_RNA) where: Base-Base interactions energy: -533.608 where: short stacking energy: -241.268 Base-Backbone interact. energy: 0.059 local terms energy: -264.754210 where: bonds (distance) C4'-P energy: -48.828 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -56.508 flat angles P-C4'-P energy: -41.477 tors. eta vs tors. theta energy: -69.367 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -883.728126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.728126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.528126 (E_RNA) where: Base-Base interactions energy: -491.862 where: short stacking energy: -224.352 Base-Backbone interact. energy: 1.421 local terms energy: -251.086504 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -52.179 flat angles C4'-P-C4' energy: -61.798 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -61.377 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -805.557742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.557742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.357742 (E_RNA) where: Base-Base interactions energy: -444.440 where: short stacking energy: -177.525 Base-Backbone interact. energy: 1.373 local terms energy: -220.290063 where: bonds (distance) C4'-P energy: -48.644 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: -142.200 (S_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: 386 Temperature: 1.250000 Total energy: -818.294044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.294044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.894044 (E_RNA) where: Base-Base interactions energy: -435.633 where: short stacking energy: -171.795 Base-Backbone interact. energy: -1.237 local terms energy: -241.023953 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -61.034 flat angles C4'-P-C4' energy: -51.002 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -779.186071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.186071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.786071 (E_RNA) where: Base-Base interactions energy: -427.984 where: short stacking energy: -184.421 Base-Backbone interact. energy: -0.617 local terms energy: -219.185480 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -751.120772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.120772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.320772 (E_RNA) where: Base-Base interactions energy: -424.923 where: short stacking energy: -172.397 Base-Backbone interact. energy: 0.721 local terms energy: -190.119130 where: bonds (distance) C4'-P energy: -51.224 bonds (distance) P-C4' energy: -51.002 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -34.675 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1111.163441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.163441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.963441 (E_RNA) where: Base-Base interactions energy: -661.485 where: short stacking energy: -284.932 Base-Backbone interact. energy: -0.327 local terms energy: -307.151784 where: bonds (distance) C4'-P energy: -57.571 bonds (distance) P-C4' energy: -57.464 flat angles C4'-P-C4' energy: -66.932 flat angles P-C4'-P energy: -41.852 tors. eta vs tors. theta energy: -83.332 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1051.783440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.783440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.783440 (E_RNA) where: Base-Base interactions energy: -607.677 where: short stacking energy: -267.818 Base-Backbone interact. energy: -0.567 local terms energy: -299.538833 where: bonds (distance) C4'-P energy: -59.696 bonds (distance) P-C4' energy: -60.201 flat angles C4'-P-C4' energy: -58.494 flat angles P-C4'-P energy: -40.876 tors. eta vs tors. theta energy: -80.271 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -1030.591272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.591272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.591272 (E_RNA) where: Base-Base interactions energy: -598.836 where: short stacking energy: -262.839 Base-Backbone interact. energy: -0.467 local terms energy: -287.288034 where: bonds (distance) C4'-P energy: -59.342 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -61.678 flat angles P-C4'-P energy: -44.847 tors. eta vs tors. theta energy: -73.184 Dist. restrs. and SS energy: -144.000 (S_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: 387 Temperature: 1.050000 Total energy: -973.553481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.553481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.353481 (E_RNA) where: Base-Base interactions energy: -539.614 where: short stacking energy: -228.546 Base-Backbone interact. energy: -0.554 local terms energy: -291.185673 where: bonds (distance) C4'-P energy: -62.092 bonds (distance) P-C4' energy: -55.015 flat angles C4'-P-C4' energy: -61.848 flat angles P-C4'-P energy: -37.206 tors. eta vs tors. theta energy: -75.025 Dist. restrs. and SS energy: -142.200 (S_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: 387 Temperature: 1.100000 Total energy: -945.368395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.368395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.168395 (E_RNA) where: Base-Base interactions energy: -542.881 where: short stacking energy: -248.192 Base-Backbone interact. energy: -1.639 local terms energy: -258.647730 where: bonds (distance) C4'-P energy: -52.139 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -54.108 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -72.126 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -890.488650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.488650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.288650 (E_RNA) where: Base-Base interactions energy: -502.215 where: short stacking energy: -215.714 Base-Backbone interact. energy: -0.328 local terms energy: -245.745881 where: bonds (distance) C4'-P energy: -51.289 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -55.325 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -55.782 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -824.819276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.819276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.819276 (E_RNA) where: Base-Base interactions energy: -437.207 where: short stacking energy: -196.172 Base-Backbone interact. energy: -1.300 local terms energy: -242.312315 where: bonds (distance) C4'-P energy: -49.409 bonds (distance) P-C4' energy: -52.952 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -38.146 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: -144.000 (S_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: 387 Temperature: 1.250000 Total energy: -809.109087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.109087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.909087 (E_RNA) where: Base-Base interactions energy: -446.754 where: short stacking energy: -188.247 Base-Backbone interact. energy: -0.550 local terms energy: -219.604844 where: bonds (distance) C4'-P energy: -51.932 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -55.473 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -53.169 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -763.062888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.062888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.662888 (E_RNA) where: Base-Base interactions energy: -417.949 where: short stacking energy: -189.164 Base-Backbone interact. energy: -0.365 local terms energy: -204.348892 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -41.620 Dist. restrs. and SS energy: -140.400 (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: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -743.406690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.406690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.206690 (E_RNA) where: Base-Base interactions energy: -405.300 where: short stacking energy: -160.903 Base-Backbone interact. energy: 4.248 local terms energy: -200.154425 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -51.594 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1116.152188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.152188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.152188 (E_RNA) where: Base-Base interactions energy: -664.768 where: short stacking energy: -284.688 Base-Backbone interact. energy: -0.570 local terms energy: -306.814735 where: bonds (distance) C4'-P energy: -54.197 bonds (distance) P-C4' energy: -58.058 flat angles C4'-P-C4' energy: -65.419 flat angles P-C4'-P energy: -41.157 tors. eta vs tors. theta energy: -87.983 Dist. restrs. and SS energy: -144.000 (S_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: 388 Temperature: 0.950000 Total energy: -1047.561317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.561317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.361317 (E_RNA) where: Base-Base interactions energy: -596.749 where: short stacking energy: -266.284 Base-Backbone interact. energy: -1.160 local terms energy: -307.451453 where: bonds (distance) C4'-P energy: -51.891 bonds (distance) P-C4' energy: -66.115 flat angles C4'-P-C4' energy: -69.866 flat angles P-C4'-P energy: -42.104 tors. eta vs tors. theta energy: -77.475 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1046.444530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.444530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.444530 (E_RNA) where: Base-Base interactions energy: -604.041 where: short stacking energy: -265.030 Base-Backbone interact. energy: 1.128 local terms energy: -299.531334 where: bonds (distance) C4'-P energy: -51.946 bonds (distance) P-C4' energy: -57.810 flat angles C4'-P-C4' energy: -65.497 flat angles P-C4'-P energy: -42.912 tors. eta vs tors. theta energy: -81.367 Dist. restrs. and SS energy: -144.000 (S_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: 388 Temperature: 1.050000 Total energy: -968.462277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.462277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.262277 (E_RNA) where: Base-Base interactions energy: -570.386 where: short stacking energy: -255.409 Base-Backbone interact. energy: -0.284 local terms energy: -255.592745 where: bonds (distance) C4'-P energy: -54.209 bonds (distance) P-C4' energy: -51.494 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -71.951 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -904.798911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.798911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.198911 (E_RNA) where: Base-Base interactions energy: -512.892 where: short stacking energy: -212.125 Base-Backbone interact. energy: 0.333 local terms energy: -253.640049 where: bonds (distance) C4'-P energy: -50.210 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -53.481 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -64.396 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -865.010657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.010657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.010657 (E_RNA) where: Base-Base interactions energy: -470.189 where: short stacking energy: -211.352 Base-Backbone interact. energy: -1.201 local terms energy: -249.621507 where: bonds (distance) C4'-P energy: -52.446 bonds (distance) P-C4' energy: -50.069 flat angles C4'-P-C4' energy: -55.761 flat angles P-C4'-P energy: -42.005 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -789.100876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.100876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.100876 (E_RNA) where: Base-Base interactions energy: -423.640 where: short stacking energy: -169.048 Base-Backbone interact. energy: -0.897 local terms energy: -229.563870 where: bonds (distance) C4'-P energy: -55.184 bonds (distance) P-C4' energy: -50.616 flat angles C4'-P-C4' energy: -56.382 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: -135.000 (S_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: 388 Temperature: 1.250000 Total energy: -810.232893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.232893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.632893 (E_RNA) where: Base-Base interactions energy: -439.025 where: short stacking energy: -189.379 Base-Backbone interact. energy: 2.668 local terms energy: -235.275449 where: bonds (distance) C4'-P energy: -54.432 bonds (distance) P-C4' energy: -55.264 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -783.809588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.809588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.009588 (E_RNA) where: Base-Base interactions energy: -426.889 where: short stacking energy: -207.145 Base-Backbone interact. energy: 3.116 local terms energy: -223.236610 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -59.579 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -760.505439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.505439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.905439 (E_RNA) where: Base-Base interactions energy: -417.407 where: short stacking energy: -169.952 Base-Backbone interact. energy: 0.261 local terms energy: -204.759265 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -49.094 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -46.354 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1113.548341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.548341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.548341 (E_RNA) where: Base-Base interactions energy: -680.418 where: short stacking energy: -289.540 Base-Backbone interact. energy: -0.845 local terms energy: -288.285830 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -67.093 flat angles P-C4'-P energy: -41.183 tors. eta vs tors. theta energy: -87.559 Dist. restrs. and SS energy: -144.000 (S_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: 389 Temperature: 0.950000 Total energy: -1042.997584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.997584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.797584 (E_RNA) where: Base-Base interactions energy: -611.558 where: short stacking energy: -290.620 Base-Backbone interact. energy: -0.169 local terms energy: -289.070755 where: bonds (distance) C4'-P energy: -51.347 bonds (distance) P-C4' energy: -56.244 flat angles C4'-P-C4' energy: -65.436 flat angles P-C4'-P energy: -38.607 tors. eta vs tors. theta energy: -77.438 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1019.193601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.193601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.993601 (E_RNA) where: Base-Base interactions energy: -592.352 where: short stacking energy: -276.951 Base-Backbone interact. energy: -0.649 local terms energy: -283.992629 where: bonds (distance) C4'-P energy: -52.359 bonds (distance) P-C4' energy: -53.132 flat angles C4'-P-C4' energy: -62.019 flat angles P-C4'-P energy: -38.811 tors. eta vs tors. theta energy: -77.671 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -981.149326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.149326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.149326 (E_RNA) where: Base-Base interactions energy: -558.101 where: short stacking energy: -239.547 Base-Backbone interact. energy: 0.581 local terms energy: -279.629366 where: bonds (distance) C4'-P energy: -57.298 bonds (distance) P-C4' energy: -53.804 flat angles C4'-P-C4' energy: -55.456 flat angles P-C4'-P energy: -42.815 tors. eta vs tors. theta energy: -70.255 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -920.739698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.739698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.739698 (E_RNA) where: Base-Base interactions energy: -504.616 where: short stacking energy: -233.002 Base-Backbone interact. energy: -0.578 local terms energy: -271.546291 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -50.513 flat angles C4'-P-C4' energy: -66.671 flat angles P-C4'-P energy: -44.162 tors. eta vs tors. theta energy: -67.205 Dist. restrs. and SS energy: -144.000 (S_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: 389 Temperature: 1.150000 Total energy: -855.937195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.937195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.737195 (E_RNA) where: Base-Base interactions energy: -488.990 where: short stacking energy: -203.181 Base-Backbone interact. energy: 0.419 local terms energy: -225.166225 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -41.191 flat angles P-C4'-P energy: -36.063 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -820.563749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.563749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.163749 (E_RNA) where: Base-Base interactions energy: -447.876 where: short stacking energy: -197.049 Base-Backbone interact. energy: -0.514 local terms energy: -231.774341 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -52.952 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -56.274 Dist. restrs. and SS energy: -140.400 (S_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: 389 Temperature: 1.250000 Total energy: -823.074227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.074227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.674227 (E_RNA) where: Base-Base interactions energy: -441.249 where: short stacking energy: -183.540 Base-Backbone interact. energy: -1.030 local terms energy: -240.395987 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -58.379 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -53.017 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -777.396442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.396442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.196442 (E_RNA) where: Base-Base interactions energy: -435.086 where: short stacking energy: -203.069 Base-Backbone interact. energy: -0.584 local terms energy: -199.526454 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -46.049 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -769.281416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.281416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.481416 (E_RNA) where: Base-Base interactions energy: -420.962 where: short stacking energy: -184.453 Base-Backbone interact. energy: -1.466 local terms energy: -210.053183 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -53.745 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1120.808266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.808266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.008266 (E_RNA) where: Base-Base interactions energy: -670.732 where: short stacking energy: -279.279 Base-Backbone interact. energy: -2.223 local terms energy: -311.052807 where: bonds (distance) C4'-P energy: -57.723 bonds (distance) P-C4' energy: -60.602 flat angles C4'-P-C4' energy: -62.477 flat angles P-C4'-P energy: -45.497 tors. eta vs tors. theta energy: -84.754 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1057.183361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.183361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.183361 (E_RNA) where: Base-Base interactions energy: -613.228 where: short stacking energy: -276.452 Base-Backbone interact. energy: -1.297 local terms energy: -298.659135 where: bonds (distance) C4'-P energy: -56.650 bonds (distance) P-C4' energy: -56.167 flat angles C4'-P-C4' energy: -63.806 flat angles P-C4'-P energy: -44.956 tors. eta vs tors. theta energy: -77.080 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1033.998648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.998648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.998648 (E_RNA) where: Base-Base interactions energy: -599.597 where: short stacking energy: -270.081 Base-Backbone interact. energy: 0.433 local terms energy: -290.835009 where: bonds (distance) C4'-P energy: -48.590 bonds (distance) P-C4' energy: -55.855 flat angles C4'-P-C4' energy: -64.203 flat angles P-C4'-P energy: -40.642 tors. eta vs tors. theta energy: -81.545 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -974.405130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.405130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.205130 (E_RNA) where: Base-Base interactions energy: -547.953 where: short stacking energy: -249.640 Base-Backbone interact. energy: -0.840 local terms energy: -283.411900 where: bonds (distance) C4'-P energy: -52.801 bonds (distance) P-C4' energy: -54.763 flat angles C4'-P-C4' energy: -65.432 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -72.904 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -927.153756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.153756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.953756 (E_RNA) where: Base-Base interactions energy: -522.331 where: short stacking energy: -237.070 Base-Backbone interact. energy: -1.477 local terms energy: -261.145327 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -52.904 flat angles C4'-P-C4' energy: -56.563 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -74.794 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -861.344950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.344950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.744950 (E_RNA) where: Base-Base interactions energy: -485.139 where: short stacking energy: -205.385 Base-Backbone interact. energy: 3.117 local terms energy: -240.722717 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -50.142 flat angles C4'-P-C4' energy: -51.376 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -62.091 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -804.628566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.628566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.428566 (E_RNA) where: Base-Base interactions energy: -438.010 where: short stacking energy: -175.071 Base-Backbone interact. energy: -2.604 local terms energy: -221.815161 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -54.931 flat angles C4'-P-C4' energy: -52.374 flat angles P-C4'-P energy: -39.184 tors. eta vs tors. theta energy: -30.672 Dist. restrs. and SS energy: -142.200 (S_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: 390 Temperature: 1.250000 Total energy: -797.323159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.323159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.923159 (E_RNA) where: Base-Base interactions energy: -419.418 where: short stacking energy: -187.041 Base-Backbone interact. energy: -1.441 local terms energy: -236.063636 where: bonds (distance) C4'-P energy: -54.744 bonds (distance) P-C4' energy: -51.913 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -40.687 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -768.993971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.993971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.593971 (E_RNA) where: Base-Base interactions energy: -394.319 where: short stacking energy: -167.355 Base-Backbone interact. energy: 1.351 local terms energy: -235.626850 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -59.543 flat angles P-C4'-P energy: -41.731 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: -140.400 (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: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -756.885846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.885846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.885846 (E_RNA) where: Base-Base interactions energy: -412.816 where: short stacking energy: -166.878 Base-Backbone interact. energy: -1.122 local terms energy: -207.947533 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: -135.000 (S_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: 391 Temperature: 0.900000 Total energy: -1109.393464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.393464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.193464 (E_RNA) where: Base-Base interactions energy: -661.170 where: short stacking energy: -279.662 Base-Backbone interact. energy: -1.755 local terms energy: -304.269001 where: bonds (distance) C4'-P energy: -58.112 bonds (distance) P-C4' energy: -51.111 flat angles C4'-P-C4' energy: -64.708 flat angles P-C4'-P energy: -42.927 tors. eta vs tors. theta energy: -87.411 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1052.837801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.837801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.837801 (E_RNA) where: Base-Base interactions energy: -614.763 where: short stacking energy: -256.621 Base-Backbone interact. energy: -1.329 local terms energy: -292.745223 where: bonds (distance) C4'-P energy: -53.283 bonds (distance) P-C4' energy: -54.984 flat angles C4'-P-C4' energy: -64.633 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -83.177 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1022.396192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.396192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.996192 (E_RNA) where: Base-Base interactions energy: -587.913 where: short stacking energy: -261.344 Base-Backbone interact. energy: -0.891 local terms energy: -293.192622 where: bonds (distance) C4'-P energy: -60.557 bonds (distance) P-C4' energy: -51.062 flat angles C4'-P-C4' energy: -60.737 flat angles P-C4'-P energy: -40.941 tors. eta vs tors. theta energy: -79.896 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -981.740435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.740435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.340435 (E_RNA) where: Base-Base interactions energy: -570.397 where: short stacking energy: -268.002 Base-Backbone interact. energy: -1.487 local terms energy: -269.455941 where: bonds (distance) C4'-P energy: -50.290 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -60.210 flat angles P-C4'-P energy: -39.503 tors. eta vs tors. theta energy: -69.641 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -888.931887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.931887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.331887 (E_RNA) where: Base-Base interactions energy: -499.973 where: short stacking energy: -234.104 Base-Backbone interact. energy: -0.296 local terms energy: -250.063310 where: bonds (distance) C4'-P energy: -54.740 bonds (distance) P-C4' energy: -48.556 flat angles C4'-P-C4' energy: -56.429 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -57.743 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -861.436411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.436411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.836411 (E_RNA) where: Base-Base interactions energy: -478.103 where: short stacking energy: -211.918 Base-Backbone interact. energy: -0.419 local terms energy: -244.314430 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -55.536 flat angles C4'-P-C4' energy: -55.374 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -53.581 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -814.149049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.149049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.749049 (E_RNA) where: Base-Base interactions energy: -441.312 where: short stacking energy: -191.902 Base-Backbone interact. energy: -1.952 local terms energy: -230.484753 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -52.908 flat angles C4'-P-C4' energy: -43.919 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -54.693 Dist. restrs. and SS energy: -140.400 (S_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: 391 Temperature: 1.250000 Total energy: -791.132925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.132925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.932925 (E_RNA) where: Base-Base interactions energy: -426.472 where: short stacking energy: -189.721 Base-Backbone interact. energy: 2.992 local terms energy: -225.453007 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -51.926 flat angles C4'-P-C4' energy: -51.882 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -767.229325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.229325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.829325 (E_RNA) where: Base-Base interactions energy: -421.681 where: short stacking energy: -178.428 Base-Backbone interact. energy: 0.243 local terms energy: -205.391892 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -43.028 Dist. restrs. and SS energy: -140.400 (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: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -749.183448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.183448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.183448 (E_RNA) where: Base-Base interactions energy: -396.362 where: short stacking energy: -159.589 Base-Backbone interact. energy: 0.690 local terms energy: -209.511386 where: bonds (distance) C4'-P energy: -51.451 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -37.912 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: -144.000 (S_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: 392 Temperature: 0.900000 Total energy: -1120.519125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.519125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.119125 (E_RNA) where: Base-Base interactions energy: -664.841 where: short stacking energy: -287.315 Base-Backbone interact. energy: 1.753 local terms energy: -317.030519 where: bonds (distance) C4'-P energy: -55.881 bonds (distance) P-C4' energy: -58.637 flat angles C4'-P-C4' energy: -65.899 flat angles P-C4'-P energy: -51.690 tors. eta vs tors. theta energy: -84.924 Dist. restrs. and SS energy: -140.400 (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: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1033.673194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.673194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.473194 (E_RNA) where: Base-Base interactions energy: -604.461 where: short stacking energy: -253.388 Base-Backbone interact. energy: -0.859 local terms energy: -286.152597 where: bonds (distance) C4'-P energy: -53.409 bonds (distance) P-C4' energy: -55.454 flat angles C4'-P-C4' energy: -56.861 flat angles P-C4'-P energy: -43.871 tors. eta vs tors. theta energy: -76.558 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1009.408825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.408825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.008825 (E_RNA) where: Base-Base interactions energy: -576.463 where: short stacking energy: -257.714 Base-Backbone interact. energy: -0.700 local terms energy: -291.845811 where: bonds (distance) C4'-P energy: -58.816 bonds (distance) P-C4' energy: -54.421 flat angles C4'-P-C4' energy: -56.283 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -85.351 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -966.018300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.018300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.418300 (E_RNA) where: Base-Base interactions energy: -548.029 where: short stacking energy: -229.420 Base-Backbone interact. energy: -0.564 local terms energy: -278.825407 where: bonds (distance) C4'-P energy: -48.902 bonds (distance) P-C4' energy: -58.403 flat angles C4'-P-C4' energy: -60.088 flat angles P-C4'-P energy: -41.524 tors. eta vs tors. theta energy: -69.908 Dist. restrs. and SS energy: -138.600 (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: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -884.351717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.351717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.751717 (E_RNA) where: Base-Base interactions energy: -503.093 where: short stacking energy: -204.482 Base-Backbone interact. energy: 0.006 local terms energy: -242.664244 where: bonds (distance) C4'-P energy: -48.715 bonds (distance) P-C4' energy: -53.940 flat angles C4'-P-C4' energy: -55.383 flat angles P-C4'-P energy: -36.978 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: -138.600 (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: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -902.570363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.570363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.970363 (E_RNA) where: Base-Base interactions energy: -501.315 where: short stacking energy: -219.459 Base-Backbone interact. energy: 0.174 local terms energy: -262.829835 where: bonds (distance) C4'-P energy: -59.529 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -52.526 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -68.625 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -817.460249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.460249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.860249 (E_RNA) where: Base-Base interactions energy: -450.435 where: short stacking energy: -218.591 Base-Backbone interact. energy: 1.196 local terms energy: -229.622219 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -49.505 flat angles C4'-P-C4' energy: -58.878 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -53.566 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -804.776539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.776539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.576539 (E_RNA) where: Base-Base interactions energy: -427.659 where: short stacking energy: -193.777 Base-Backbone interact. energy: -0.476 local terms energy: -234.441481 where: bonds (distance) C4'-P energy: -51.974 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -49.925 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -787.361824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.361824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.761824 (E_RNA) where: Base-Base interactions energy: -428.924 where: short stacking energy: -178.049 Base-Backbone interact. energy: -0.297 local terms energy: -219.541490 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -52.361 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -744.414048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.414048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.814048 (E_RNA) where: Base-Base interactions energy: -400.491 where: short stacking energy: -151.476 Base-Backbone interact. energy: -0.602 local terms energy: -204.721087 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -33.073 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1117.468648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.468648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.268648 (E_RNA) where: Base-Base interactions energy: -670.323 where: short stacking energy: -288.324 Base-Backbone interact. energy: -1.388 local terms energy: -303.557537 where: bonds (distance) C4'-P energy: -56.795 bonds (distance) P-C4' energy: -61.434 flat angles C4'-P-C4' energy: -64.820 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -85.024 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1035.370867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.370867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.170867 (E_RNA) where: Base-Base interactions energy: -600.716 where: short stacking energy: -273.677 Base-Backbone interact. energy: 0.190 local terms energy: -292.644958 where: bonds (distance) C4'-P energy: -50.420 bonds (distance) P-C4' energy: -61.164 flat angles C4'-P-C4' energy: -53.992 flat angles P-C4'-P energy: -45.326 tors. eta vs tors. theta energy: -81.743 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1039.752527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.752527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.752527 (E_RNA) where: Base-Base interactions energy: -609.747 where: short stacking energy: -256.974 Base-Backbone interact. energy: -0.795 local terms energy: -285.210295 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -50.633 flat angles C4'-P-C4' energy: -64.069 flat angles P-C4'-P energy: -44.110 tors. eta vs tors. theta energy: -80.513 Dist. restrs. and SS energy: -144.000 (S_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: 393 Temperature: 1.050000 Total energy: -996.698985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.698985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.898985 (E_RNA) where: Base-Base interactions energy: -558.865 where: short stacking energy: -254.937 Base-Backbone interact. energy: -1.286 local terms energy: -299.748817 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -61.258 flat angles C4'-P-C4' energy: -62.811 flat angles P-C4'-P energy: -51.123 tors. eta vs tors. theta energy: -75.185 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -889.766037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.766037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.966037 (E_RNA) where: Base-Base interactions energy: -496.375 where: short stacking energy: -202.543 Base-Backbone interact. energy: -0.788 local terms energy: -255.802757 where: bonds (distance) C4'-P energy: -55.003 bonds (distance) P-C4' energy: -47.964 flat angles C4'-P-C4' energy: -62.794 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -54.007 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -826.636817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.636817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.436817 (E_RNA) where: Base-Base interactions energy: -444.517 where: short stacking energy: -191.974 Base-Backbone interact. energy: -0.590 local terms energy: -239.330058 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -59.323 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -878.279561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.279561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.479561 (E_RNA) where: Base-Base interactions energy: -485.480 where: short stacking energy: -207.045 Base-Backbone interact. energy: -0.121 local terms energy: -255.878549 where: bonds (distance) C4'-P energy: -56.590 bonds (distance) P-C4' energy: -52.437 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -40.404 tors. eta vs tors. theta energy: -56.910 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -808.508513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.508513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.308513 (E_RNA) where: Base-Base interactions energy: -435.209 where: short stacking energy: -192.872 Base-Backbone interact. energy: -1.549 local terms energy: -229.550572 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -52.822 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -803.994669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.994669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.194669 (E_RNA) where: Base-Base interactions energy: -454.384 where: short stacking energy: -189.577 Base-Backbone interact. energy: -1.386 local terms energy: -211.425486 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -52.730 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -787.249753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.249753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.649753 (E_RNA) where: Base-Base interactions energy: -418.893 where: short stacking energy: -186.382 Base-Backbone interact. energy: -1.141 local terms energy: -228.616169 where: bonds (distance) C4'-P energy: -49.996 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -55.835 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1112.785617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.785617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.585617 (E_RNA) where: Base-Base interactions energy: -655.294 where: short stacking energy: -277.832 Base-Backbone interact. energy: -1.971 local terms energy: -313.321051 where: bonds (distance) C4'-P energy: -64.469 bonds (distance) P-C4' energy: -54.104 flat angles C4'-P-C4' energy: -65.285 flat angles P-C4'-P energy: -45.897 tors. eta vs tors. theta energy: -83.567 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1049.025824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.025824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.825824 (E_RNA) where: Base-Base interactions energy: -599.828 where: short stacking energy: -262.879 Base-Backbone interact. energy: -0.463 local terms energy: -306.535468 where: bonds (distance) C4'-P energy: -54.181 bonds (distance) P-C4' energy: -60.222 flat angles C4'-P-C4' energy: -65.978 flat angles P-C4'-P energy: -45.673 tors. eta vs tors. theta energy: -80.481 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1035.240679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.240679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.040679 (E_RNA) where: Base-Base interactions energy: -604.468 where: short stacking energy: -237.364 Base-Backbone interact. energy: -0.431 local terms energy: -288.141795 where: bonds (distance) C4'-P energy: -56.662 bonds (distance) P-C4' energy: -57.794 flat angles C4'-P-C4' energy: -58.717 flat angles P-C4'-P energy: -43.485 tors. eta vs tors. theta energy: -71.484 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -988.670838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.670838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.270838 (E_RNA) where: Base-Base interactions energy: -550.106 where: short stacking energy: -242.963 Base-Backbone interact. energy: -0.602 local terms energy: -297.562523 where: bonds (distance) C4'-P energy: -55.808 bonds (distance) P-C4' energy: -63.025 flat angles C4'-P-C4' energy: -59.427 flat angles P-C4'-P energy: -41.742 tors. eta vs tors. theta energy: -77.560 Dist. restrs. and SS energy: -140.400 (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: 394 Temperature: 1.100000 Total energy: -848.757661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.757661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.357661 (E_RNA) where: Base-Base interactions energy: -475.383 where: short stacking energy: -212.875 Base-Backbone interact. energy: -0.897 local terms energy: -232.077502 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -53.881 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -56.184 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -864.988721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.988721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.788721 (E_RNA) where: Base-Base interactions energy: -471.645 where: short stacking energy: -214.188 Base-Backbone interact. energy: 1.318 local terms energy: -252.461370 where: bonds (distance) C4'-P energy: -54.597 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -47.314 flat angles P-C4'-P energy: -41.817 tors. eta vs tors. theta energy: -60.173 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -885.284573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.284573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.684573 (E_RNA) where: Base-Base interactions energy: -492.708 where: short stacking energy: -203.549 Base-Backbone interact. energy: -0.645 local terms energy: -253.331085 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -56.262 flat angles C4'-P-C4' energy: -53.852 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -64.715 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -798.219702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.219702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.819702 (E_RNA) where: Base-Base interactions energy: -429.601 where: short stacking energy: -177.960 Base-Backbone interact. energy: -1.314 local terms energy: -226.904262 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -57.227 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -838.455131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.455131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.855131 (E_RNA) where: Base-Base interactions energy: -458.265 where: short stacking energy: -192.445 Base-Backbone interact. energy: 0.604 local terms energy: -242.193939 where: bonds (distance) C4'-P energy: -52.019 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -54.925 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -56.633 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -745.915455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.915455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.115455 (E_RNA) where: Base-Base interactions energy: -402.081 where: short stacking energy: -159.426 Base-Backbone interact. energy: 5.231 local terms energy: -212.264922 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -53.112 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1106.935950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.935950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.935950 (E_RNA) where: Base-Base interactions energy: -649.433 where: short stacking energy: -274.993 Base-Backbone interact. energy: -0.412 local terms energy: -313.091224 where: bonds (distance) C4'-P energy: -57.232 bonds (distance) P-C4' energy: -58.357 flat angles C4'-P-C4' energy: -63.534 flat angles P-C4'-P energy: -47.743 tors. eta vs tors. theta energy: -86.225 Dist. restrs. and SS energy: -144.000 (S_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: 395 Temperature: 0.950000 Total energy: -1038.312661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.312661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.112661 (E_RNA) where: Base-Base interactions energy: -601.197 where: short stacking energy: -274.698 Base-Backbone interact. energy: -0.342 local terms energy: -294.574336 where: bonds (distance) C4'-P energy: -55.338 bonds (distance) P-C4' energy: -56.558 flat angles C4'-P-C4' energy: -65.130 flat angles P-C4'-P energy: -40.817 tors. eta vs tors. theta energy: -76.732 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1011.004926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.004926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.804926 (E_RNA) where: Base-Base interactions energy: -583.967 where: short stacking energy: -269.424 Base-Backbone interact. energy: 1.523 local terms energy: -286.361139 where: bonds (distance) C4'-P energy: -51.935 bonds (distance) P-C4' energy: -50.787 flat angles C4'-P-C4' energy: -63.328 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -85.408 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -960.755877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.755877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.555877 (E_RNA) where: Base-Base interactions energy: -532.175 where: short stacking energy: -241.058 Base-Backbone interact. energy: -1.104 local terms energy: -285.277035 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -60.402 flat angles C4'-P-C4' energy: -61.125 flat angles P-C4'-P energy: -45.987 tors. eta vs tors. theta energy: -73.119 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -858.377115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.377115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.377115 (E_RNA) where: Base-Base interactions energy: -467.671 where: short stacking energy: -185.331 Base-Backbone interact. energy: -0.419 local terms energy: -246.286959 where: bonds (distance) C4'-P energy: -56.099 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -42.388 tors. eta vs tors. theta energy: -54.589 Dist. restrs. and SS energy: -144.000 (S_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: 395 Temperature: 1.150000 Total energy: -869.388166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.388166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.788166 (E_RNA) where: Base-Base interactions energy: -479.471 where: short stacking energy: -216.609 Base-Backbone interact. energy: -1.406 local terms energy: -249.910959 where: bonds (distance) C4'-P energy: -52.546 bonds (distance) P-C4' energy: -51.739 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -64.404 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -841.570247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.570247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.970247 (E_RNA) where: Base-Base interactions energy: -460.673 where: short stacking energy: -211.638 Base-Backbone interact. energy: 0.712 local terms energy: -243.008638 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -57.260 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -58.798 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -803.673224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.673224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.673224 (E_RNA) where: Base-Base interactions energy: -428.056 where: short stacking energy: -176.160 Base-Backbone interact. energy: 1.158 local terms energy: -232.774684 where: bonds (distance) C4'-P energy: -47.770 bonds (distance) P-C4' energy: -53.045 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: -144.000 (S_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: 395 Temperature: 1.300000 Total energy: -793.378079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.378079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.778079 (E_RNA) where: Base-Base interactions energy: -446.704 where: short stacking energy: -193.488 Base-Backbone interact. energy: 0.145 local terms energy: -217.219149 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -50.512 flat angles C4'-P-C4' energy: -55.184 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -753.799128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.799128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.599128 (E_RNA) where: Base-Base interactions energy: -417.172 where: short stacking energy: -153.012 Base-Backbone interact. energy: -1.282 local terms energy: -202.145676 where: bonds (distance) C4'-P energy: -53.683 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -47.272 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1121.510402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.510402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.510402 (E_RNA) where: Base-Base interactions energy: -662.941 where: short stacking energy: -283.390 Base-Backbone interact. energy: -2.297 local terms energy: -312.272022 where: bonds (distance) C4'-P energy: -53.891 bonds (distance) P-C4' energy: -56.231 flat angles C4'-P-C4' energy: -57.323 flat angles P-C4'-P energy: -56.588 tors. eta vs tors. theta energy: -88.239 Dist. restrs. and SS energy: -144.000 (S_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: 396 Temperature: 0.950000 Total energy: -1031.582045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.582045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.382045 (E_RNA) where: Base-Base interactions energy: -599.460 where: short stacking energy: -249.672 Base-Backbone interact. energy: -1.065 local terms energy: -288.857196 where: bonds (distance) C4'-P energy: -54.999 bonds (distance) P-C4' energy: -60.685 flat angles C4'-P-C4' energy: -66.123 flat angles P-C4'-P energy: -39.904 tors. eta vs tors. theta energy: -67.146 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -982.207743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.207743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.207743 (E_RNA) where: Base-Base interactions energy: -549.843 where: short stacking energy: -236.472 Base-Backbone interact. energy: 1.070 local terms energy: -289.434479 where: bonds (distance) C4'-P energy: -50.046 bonds (distance) P-C4' energy: -58.881 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -39.464 tors. eta vs tors. theta energy: -76.432 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1004.197830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.197830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.397830 (E_RNA) where: Base-Base interactions energy: -579.010 where: short stacking energy: -250.814 Base-Backbone interact. energy: 0.372 local terms energy: -288.760265 where: bonds (distance) C4'-P energy: -52.165 bonds (distance) P-C4' energy: -59.282 flat angles C4'-P-C4' energy: -62.039 flat angles P-C4'-P energy: -39.720 tors. eta vs tors. theta energy: -75.554 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -915.005179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.005179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.805179 (E_RNA) where: Base-Base interactions energy: -501.337 where: short stacking energy: -220.711 Base-Backbone interact. energy: -1.970 local terms energy: -269.497997 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -59.787 flat angles C4'-P-C4' energy: -57.884 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -68.594 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -875.349695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.349695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.149695 (E_RNA) where: Base-Base interactions energy: -476.674 where: short stacking energy: -198.985 Base-Backbone interact. energy: -0.704 local terms energy: -255.771133 where: bonds (distance) C4'-P energy: -51.797 bonds (distance) P-C4' energy: -55.904 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -33.757 tors. eta vs tors. theta energy: -65.111 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -833.290724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.290724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.090724 (E_RNA) where: Base-Base interactions energy: -476.983 where: short stacking energy: -226.400 Base-Backbone interact. energy: -0.687 local terms energy: -213.419947 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -49.621 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -62.424 Dist. restrs. and SS energy: -142.200 (S_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: 396 Temperature: 1.250000 Total energy: -783.331929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.331929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.331929 (E_RNA) where: Base-Base interactions energy: -420.003 where: short stacking energy: -175.143 Base-Backbone interact. energy: -0.739 local terms energy: -218.590010 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -39.646 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -54.067 Dist. restrs. and SS energy: -144.000 (S_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: 396 Temperature: 1.300000 Total energy: -778.227992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.227992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.227992 (E_RNA) where: Base-Base interactions energy: -408.465 where: short stacking energy: -174.551 Base-Backbone interact. energy: -0.464 local terms energy: -234.298873 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -50.888 flat angles C4'-P-C4' energy: -47.281 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -55.817 Dist. restrs. and SS energy: -135.000 (S_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: 396 Temperature: 1.350000 Total energy: -751.117390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.117390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.117390 (E_RNA) where: Base-Base interactions energy: -381.001 where: short stacking energy: -165.829 Base-Backbone interact. energy: 2.241 local terms energy: -228.357130 where: bonds (distance) C4'-P energy: -48.827 bonds (distance) P-C4' energy: -54.654 flat angles C4'-P-C4' energy: -46.054 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: -144.000 (S_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: 397 Temperature: 0.900000 Total energy: -1087.349245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.349245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.349245 (E_RNA) where: Base-Base interactions energy: -640.649 where: short stacking energy: -295.255 Base-Backbone interact. energy: -0.986 local terms energy: -301.713939 where: bonds (distance) C4'-P energy: -52.463 bonds (distance) P-C4' energy: -56.629 flat angles C4'-P-C4' energy: -64.541 flat angles P-C4'-P energy: -40.482 tors. eta vs tors. theta energy: -87.599 Dist. restrs. and SS energy: -144.000 (S_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: 397 Temperature: 0.950000 Total energy: -1048.118882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.118882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.918882 (E_RNA) where: Base-Base interactions energy: -611.696 where: short stacking energy: -271.272 Base-Backbone interact. energy: -0.286 local terms energy: -293.937246 where: bonds (distance) C4'-P energy: -56.050 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -66.318 flat angles P-C4'-P energy: -41.096 tors. eta vs tors. theta energy: -76.331 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -991.396771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.396771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.196771 (E_RNA) where: Base-Base interactions energy: -564.025 where: short stacking energy: -244.114 Base-Backbone interact. energy: 0.076 local terms energy: -285.247216 where: bonds (distance) C4'-P energy: -50.551 bonds (distance) P-C4' energy: -54.762 flat angles C4'-P-C4' energy: -63.443 flat angles P-C4'-P energy: -40.635 tors. eta vs tors. theta energy: -75.856 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -974.009276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.009276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.609276 (E_RNA) where: Base-Base interactions energy: -536.891 where: short stacking energy: -238.616 Base-Backbone interact. energy: -0.917 local terms energy: -295.801298 where: bonds (distance) C4'-P energy: -55.241 bonds (distance) P-C4' energy: -56.089 flat angles C4'-P-C4' energy: -68.919 flat angles P-C4'-P energy: -40.374 tors. eta vs tors. theta energy: -75.177 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -913.368051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.368051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.168051 (E_RNA) where: Base-Base interactions energy: -507.893 where: short stacking energy: -232.187 Base-Backbone interact. energy: -0.946 local terms energy: -262.329039 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -42.716 tors. eta vs tors. theta energy: -68.691 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -878.895779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.895779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.695779 (E_RNA) where: Base-Base interactions energy: -479.129 where: short stacking energy: -216.918 Base-Backbone interact. energy: -0.743 local terms energy: -256.823946 where: bonds (distance) C4'-P energy: -50.385 bonds (distance) P-C4' energy: -54.194 flat angles C4'-P-C4' energy: -59.909 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -57.756 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -798.847126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.847126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.447126 (E_RNA) where: Base-Base interactions energy: -428.748 where: short stacking energy: -181.827 Base-Backbone interact. energy: -0.374 local terms energy: -229.325557 where: bonds (distance) C4'-P energy: -46.998 bonds (distance) P-C4' energy: -53.531 flat angles C4'-P-C4' energy: -50.050 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: -140.400 (S_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: 397 Temperature: 1.250000 Total energy: -801.385218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.385218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.385218 (E_RNA) where: Base-Base interactions energy: -458.288 where: short stacking energy: -184.746 Base-Backbone interact. energy: -0.605 local terms energy: -198.493136 where: bonds (distance) C4'-P energy: -48.447 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -44.521 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -740.088133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.088133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.688133 (E_RNA) where: Base-Base interactions energy: -383.443 where: short stacking energy: -156.911 Base-Backbone interact. energy: 0.895 local terms energy: -226.140268 where: bonds (distance) C4'-P energy: -52.777 bonds (distance) P-C4' energy: -55.334 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -726.067966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.067966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.267966 (E_RNA) where: Base-Base interactions energy: -388.441 where: short stacking energy: -162.209 Base-Backbone interact. energy: -0.972 local terms energy: -199.854950 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -52.008 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1089.726640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.726640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.726640 (E_RNA) where: Base-Base interactions energy: -640.984 where: short stacking energy: -277.668 Base-Backbone interact. energy: -2.192 local terms energy: -302.550691 where: bonds (distance) C4'-P energy: -60.618 bonds (distance) P-C4' energy: -58.599 flat angles C4'-P-C4' energy: -63.449 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -86.038 Dist. restrs. and SS energy: -144.000 (S_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: 398 Temperature: 0.950000 Total energy: -1040.243404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.243404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.843404 (E_RNA) where: Base-Base interactions energy: -624.404 where: short stacking energy: -276.183 Base-Backbone interact. energy: -0.655 local terms energy: -274.783687 where: bonds (distance) C4'-P energy: -48.952 bonds (distance) P-C4' energy: -56.811 flat angles C4'-P-C4' energy: -60.434 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -75.606 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1003.434423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.434423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.234423 (E_RNA) where: Base-Base interactions energy: -581.274 where: short stacking energy: -262.117 Base-Backbone interact. energy: -0.686 local terms energy: -279.274439 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -58.655 flat angles C4'-P-C4' energy: -56.052 flat angles P-C4'-P energy: -47.066 tors. eta vs tors. theta energy: -75.849 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -962.292297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.292297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.292297 (E_RNA) where: Base-Base interactions energy: -544.490 where: short stacking energy: -252.352 Base-Backbone interact. energy: 0.082 local terms energy: -273.884774 where: bonds (distance) C4'-P energy: -49.336 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -62.503 flat angles P-C4'-P energy: -40.827 tors. eta vs tors. theta energy: -76.246 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -919.136043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.136043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.336043 (E_RNA) where: Base-Base interactions energy: -498.900 where: short stacking energy: -223.777 Base-Backbone interact. energy: -0.044 local terms energy: -283.392210 where: bonds (distance) C4'-P energy: -53.464 bonds (distance) P-C4' energy: -58.777 flat angles C4'-P-C4' energy: -58.837 flat angles P-C4'-P energy: -47.322 tors. eta vs tors. theta energy: -64.992 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -902.187313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.187313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.787313 (E_RNA) where: Base-Base interactions energy: -511.630 where: short stacking energy: -225.029 Base-Backbone interact. energy: 0.650 local terms energy: -250.806633 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -55.487 flat angles P-C4'-P energy: -44.974 tors. eta vs tors. theta energy: -56.880 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -833.894946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.894946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.494946 (E_RNA) where: Base-Base interactions energy: -452.265 where: short stacking energy: -178.790 Base-Backbone interact. energy: -1.161 local terms energy: -240.068996 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -51.039 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -39.024 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -830.133934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.133934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.933934 (E_RNA) where: Base-Base interactions energy: -461.165 where: short stacking energy: -189.762 Base-Backbone interact. energy: 3.515 local terms energy: -239.284250 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -65.651 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -749.695826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.695826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.695826 (E_RNA) where: Base-Base interactions energy: -408.522 where: short stacking energy: -166.170 Base-Backbone interact. energy: -1.511 local terms energy: -204.663123 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -54.261 flat angles C4'-P-C4' energy: -44.123 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -735.842997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.842997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.042997 (E_RNA) where: Base-Base interactions energy: -399.382 where: short stacking energy: -168.873 Base-Backbone interact. energy: -0.825 local terms energy: -198.836158 where: bonds (distance) C4'-P energy: -50.435 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1105.282980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.282980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.082980 (E_RNA) where: Base-Base interactions energy: -661.593 where: short stacking energy: -289.440 Base-Backbone interact. energy: -1.860 local terms energy: -299.630752 where: bonds (distance) C4'-P energy: -55.384 bonds (distance) P-C4' energy: -58.372 flat angles C4'-P-C4' energy: -61.274 flat angles P-C4'-P energy: -44.319 tors. eta vs tors. theta energy: -80.282 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1048.111759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.111759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.111759 (E_RNA) where: Base-Base interactions energy: -612.135 where: short stacking energy: -266.147 Base-Backbone interact. energy: 0.520 local terms energy: -292.496392 where: bonds (distance) C4'-P energy: -49.337 bonds (distance) P-C4' energy: -59.792 flat angles C4'-P-C4' energy: -61.506 flat angles P-C4'-P energy: -49.329 tors. eta vs tors. theta energy: -72.532 Dist. restrs. and SS energy: -144.000 (S_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: 399 Temperature: 1.000000 Total energy: -987.490434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.490434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.490434 (E_RNA) where: Base-Base interactions energy: -560.462 where: short stacking energy: -260.020 Base-Backbone interact. energy: 0.052 local terms energy: -283.079998 where: bonds (distance) C4'-P energy: -54.158 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -67.639 flat angles P-C4'-P energy: -40.638 tors. eta vs tors. theta energy: -72.769 Dist. restrs. and SS energy: -144.000 (S_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: 399 Temperature: 1.050000 Total energy: -939.466275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.466275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.066275 (E_RNA) where: Base-Base interactions energy: -523.796 where: short stacking energy: -243.661 Base-Backbone interact. energy: -1.264 local terms energy: -274.006541 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -59.532 flat angles C4'-P-C4' energy: -64.609 flat angles P-C4'-P energy: -42.517 tors. eta vs tors. theta energy: -65.278 Dist. restrs. and SS energy: -140.400 (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: 399 Temperature: 1.100000 Total energy: -929.635187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.635187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.435187 (E_RNA) where: Base-Base interactions energy: -513.868 where: short stacking energy: -215.482 Base-Backbone interact. energy: -0.636 local terms energy: -272.931381 where: bonds (distance) C4'-P energy: -56.965 bonds (distance) P-C4' energy: -46.516 flat angles C4'-P-C4' energy: -64.516 flat angles P-C4'-P energy: -37.364 tors. eta vs tors. theta energy: -67.571 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -896.831473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.831473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.431473 (E_RNA) where: Base-Base interactions energy: -502.234 where: short stacking energy: -215.854 Base-Backbone interact. energy: -1.750 local terms energy: -252.447304 where: bonds (distance) C4'-P energy: -46.339 bonds (distance) P-C4' energy: -57.629 flat angles C4'-P-C4' energy: -58.385 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -62.270 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -829.937513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.937513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.937513 (E_RNA) where: Base-Base interactions energy: -449.372 where: short stacking energy: -198.418 Base-Backbone interact. energy: -0.421 local terms energy: -236.144778 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -54.673 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -56.325 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -853.354386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.354386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.754386 (E_RNA) where: Base-Base interactions energy: -479.384 where: short stacking energy: -209.421 Base-Backbone interact. energy: 0.330 local terms energy: -235.700191 where: bonds (distance) C4'-P energy: -49.605 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -55.620 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -728.343152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.343152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.143152 (E_RNA) where: Base-Base interactions energy: -384.777 where: short stacking energy: -163.114 Base-Backbone interact. energy: 0.646 local terms energy: -211.013123 where: bonds (distance) C4'-P energy: -49.298 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -750.358910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.358910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.158910 (E_RNA) where: Base-Base interactions energy: -394.027 where: short stacking energy: -160.969 Base-Backbone interact. energy: -0.475 local terms energy: -213.657148 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -57.728 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1088.063273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.063273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.663273 (E_RNA) where: Base-Base interactions energy: -650.470 where: short stacking energy: -286.118 Base-Backbone interact. energy: -1.547 local terms energy: -295.645357 where: bonds (distance) C4'-P energy: -55.599 bonds (distance) P-C4' energy: -50.801 flat angles C4'-P-C4' energy: -60.735 flat angles P-C4'-P energy: -47.363 tors. eta vs tors. theta energy: -81.148 Dist. restrs. and SS energy: -140.400 (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: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1050.231356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.231356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.231356 (E_RNA) where: Base-Base interactions energy: -616.913 where: short stacking energy: -264.170 Base-Backbone interact. energy: -0.664 local terms energy: -288.654272 where: bonds (distance) C4'-P energy: -50.454 bonds (distance) P-C4' energy: -47.350 flat angles C4'-P-C4' energy: -68.771 flat angles P-C4'-P energy: -43.512 tors. eta vs tors. theta energy: -78.568 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -991.477524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.477524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.477524 (E_RNA) where: Base-Base interactions energy: -554.291 where: short stacking energy: -249.464 Base-Backbone interact. energy: -0.837 local terms energy: -292.349320 where: bonds (distance) C4'-P energy: -57.123 bonds (distance) P-C4' energy: -49.791 flat angles C4'-P-C4' energy: -64.040 flat angles P-C4'-P energy: -44.459 tors. eta vs tors. theta energy: -76.937 Dist. restrs. and SS energy: -144.000 (S_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: 400 Temperature: 1.050000 Total energy: -970.175320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.175320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.775320 (E_RNA) where: Base-Base interactions energy: -549.385 where: short stacking energy: -252.629 Base-Backbone interact. energy: 1.534 local terms energy: -281.924338 where: bonds (distance) C4'-P energy: -55.048 bonds (distance) P-C4' energy: -50.908 flat angles C4'-P-C4' energy: -60.125 flat angles P-C4'-P energy: -42.671 tors. eta vs tors. theta energy: -73.173 Dist. restrs. and SS energy: -140.400 (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: 400 Temperature: 1.100000 Total energy: -954.777461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.777461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.577461 (E_RNA) where: Base-Base interactions energy: -531.403 where: short stacking energy: -243.519 Base-Backbone interact. energy: 2.010 local terms energy: -283.184582 where: bonds (distance) C4'-P energy: -55.929 bonds (distance) P-C4' energy: -56.523 flat angles C4'-P-C4' energy: -62.606 flat angles P-C4'-P energy: -40.210 tors. eta vs tors. theta energy: -67.917 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -897.340234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.340234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.140234 (E_RNA) where: Base-Base interactions energy: -506.812 where: short stacking energy: -227.212 Base-Backbone interact. energy: 0.811 local terms energy: -249.138738 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -51.880 flat angles C4'-P-C4' energy: -58.814 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -63.044 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -828.924698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.924698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.724698 (E_RNA) where: Base-Base interactions energy: -440.695 where: short stacking energy: -178.126 Base-Backbone interact. energy: -2.097 local terms energy: -243.932976 where: bonds (distance) C4'-P energy: -45.909 bonds (distance) P-C4' energy: -52.692 flat angles C4'-P-C4' energy: -60.291 flat angles P-C4'-P energy: -37.522 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -785.419033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.419033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.219033 (E_RNA) where: Base-Base interactions energy: -404.866 where: short stacking energy: -167.776 Base-Backbone interact. energy: -0.907 local terms energy: -237.446584 where: bonds (distance) C4'-P energy: -50.475 bonds (distance) P-C4' energy: -61.068 flat angles C4'-P-C4' energy: -57.509 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -713.467672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.467672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.267672 (E_RNA) where: Base-Base interactions energy: -362.409 where: short stacking energy: -140.439 Base-Backbone interact. energy: -1.476 local terms energy: -216.383130 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -54.909 flat angles C4'-P-C4' energy: -48.080 flat angles P-C4'-P energy: -38.169 tors. eta vs tors. theta energy: -26.208 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -718.352351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.352351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.352351 (E_RNA) where: Base-Base interactions energy: -392.698 where: short stacking energy: -152.994 Base-Backbone interact. energy: -1.307 local terms energy: -180.347247 where: bonds (distance) C4'-P energy: -53.729 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -23.795 Dist. restrs. and SS energy: -144.000 (S_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: 401 Temperature: 0.900000 Total energy: -1110.522826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.522826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.322826 (E_RNA) where: Base-Base interactions energy: -659.359 where: short stacking energy: -280.122 Base-Backbone interact. energy: -1.200 local terms energy: -307.763549 where: bonds (distance) C4'-P energy: -58.311 bonds (distance) P-C4' energy: -56.629 flat angles C4'-P-C4' energy: -63.981 flat angles P-C4'-P energy: -45.491 tors. eta vs tors. theta energy: -83.351 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1047.526949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.526949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.526949 (E_RNA) where: Base-Base interactions energy: -606.676 where: short stacking energy: -258.597 Base-Backbone interact. energy: -0.876 local terms energy: -295.975748 where: bonds (distance) C4'-P energy: -49.779 bonds (distance) P-C4' energy: -61.225 flat angles C4'-P-C4' energy: -68.626 flat angles P-C4'-P energy: -41.779 tors. eta vs tors. theta energy: -74.567 Dist. restrs. and SS energy: -144.000 (S_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: 401 Temperature: 1.000000 Total energy: -1025.001410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.001410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.801410 (E_RNA) where: Base-Base interactions energy: -586.691 where: short stacking energy: -265.449 Base-Backbone interact. energy: -1.658 local terms energy: -294.452557 where: bonds (distance) C4'-P energy: -56.827 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -62.386 flat angles P-C4'-P energy: -45.824 tors. eta vs tors. theta energy: -87.831 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -983.328078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.328078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.328078 (E_RNA) where: Base-Base interactions energy: -542.801 where: short stacking energy: -239.636 Base-Backbone interact. energy: -1.110 local terms energy: -295.416699 where: bonds (distance) C4'-P energy: -55.068 bonds (distance) P-C4' energy: -61.345 flat angles C4'-P-C4' energy: -65.331 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -79.072 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -923.103145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.103145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.503145 (E_RNA) where: Base-Base interactions energy: -517.146 where: short stacking energy: -242.659 Base-Backbone interact. energy: -1.259 local terms energy: -266.098080 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -63.821 flat angles P-C4'-P energy: -40.146 tors. eta vs tors. theta energy: -69.872 Dist. restrs. and SS energy: -138.600 (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: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -868.825371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.825371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.825371 (E_RNA) where: Base-Base interactions energy: -485.576 where: short stacking energy: -194.738 Base-Backbone interact. energy: -0.886 local terms energy: -238.363715 where: bonds (distance) C4'-P energy: -51.915 bonds (distance) P-C4' energy: -50.761 flat angles C4'-P-C4' energy: -42.949 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -59.658 Dist. restrs. and SS energy: -144.000 (S_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: 401 Temperature: 1.200000 Total energy: -827.658172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.658172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.458172 (E_RNA) where: Base-Base interactions energy: -450.809 where: short stacking energy: -191.942 Base-Backbone interact. energy: -1.506 local terms energy: -233.142899 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -57.427 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -37.714 tors. eta vs tors. theta energy: -44.116 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -777.628906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.628906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.028906 (E_RNA) where: Base-Base interactions energy: -423.652 where: short stacking energy: -191.548 Base-Backbone interact. energy: 0.014 local terms energy: -215.390885 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -48.762 flat angles C4'-P-C4' energy: -54.072 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -783.813641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.813641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.813641 (E_RNA) where: Base-Base interactions energy: -447.080 where: short stacking energy: -176.356 Base-Backbone interact. energy: 0.419 local terms energy: -202.152225 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -61.647 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -756.814134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.814134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.614134 (E_RNA) where: Base-Base interactions energy: -400.721 where: short stacking energy: -167.008 Base-Backbone interact. energy: -1.239 local terms energy: -212.654486 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -42.909 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1093.437294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.437294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.437294 (E_RNA) where: Base-Base interactions energy: -642.212 where: short stacking energy: -274.006 Base-Backbone interact. energy: -1.086 local terms energy: -306.139259 where: bonds (distance) C4'-P energy: -54.321 bonds (distance) P-C4' energy: -61.354 flat angles C4'-P-C4' energy: -68.643 flat angles P-C4'-P energy: -39.859 tors. eta vs tors. theta energy: -81.962 Dist. restrs. and SS energy: -144.000 (S_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: 402 Temperature: 0.950000 Total energy: -1024.716116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.716116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.716116 (E_RNA) where: Base-Base interactions energy: -581.921 where: short stacking energy: -252.681 Base-Backbone interact. energy: -0.825 local terms energy: -297.969706 where: bonds (distance) C4'-P energy: -57.371 bonds (distance) P-C4' energy: -58.880 flat angles C4'-P-C4' energy: -66.700 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -76.557 Dist. restrs. and SS energy: -144.000 (S_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: 402 Temperature: 1.000000 Total energy: -1021.698064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.698064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.698064 (E_RNA) where: Base-Base interactions energy: -590.721 where: short stacking energy: -260.934 Base-Backbone interact. energy: 0.318 local terms energy: -287.295830 where: bonds (distance) C4'-P energy: -46.271 bonds (distance) P-C4' energy: -55.217 flat angles C4'-P-C4' energy: -63.949 flat angles P-C4'-P energy: -43.920 tors. eta vs tors. theta energy: -77.939 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -990.962094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.962094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.962094 (E_RNA) where: Base-Base interactions energy: -571.548 where: short stacking energy: -258.662 Base-Backbone interact. energy: -0.975 local terms energy: -274.439439 where: bonds (distance) C4'-P energy: -50.513 bonds (distance) P-C4' energy: -56.204 flat angles C4'-P-C4' energy: -58.496 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -76.262 Dist. restrs. and SS energy: -144.000 (S_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: 402 Temperature: 1.100000 Total energy: -934.743712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.743712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.543712 (E_RNA) where: Base-Base interactions energy: -519.011 where: short stacking energy: -235.101 Base-Backbone interact. energy: -0.882 local terms energy: -272.650817 where: bonds (distance) C4'-P energy: -55.092 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -60.157 flat angles P-C4'-P energy: -38.958 tors. eta vs tors. theta energy: -68.768 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -849.356698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.356698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.356698 (E_RNA) where: Base-Base interactions energy: -463.286 where: short stacking energy: -181.204 Base-Backbone interact. energy: -1.073 local terms energy: -240.997677 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -52.606 flat angles C4'-P-C4' energy: -51.175 flat angles P-C4'-P energy: -40.583 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: -144.000 (S_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: 402 Temperature: 1.200000 Total energy: -857.437840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.437840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.837840 (E_RNA) where: Base-Base interactions energy: -472.260 where: short stacking energy: -222.732 Base-Backbone interact. energy: 0.302 local terms energy: -246.879940 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -59.957 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -61.555 Dist. restrs. and SS energy: -138.600 (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: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -792.910675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.910675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.310675 (E_RNA) where: Base-Base interactions energy: -437.302 where: short stacking energy: -185.452 Base-Backbone interact. energy: 1.842 local terms energy: -218.850556 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -53.332 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -40.815 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -726.705618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.705618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.105618 (E_RNA) where: Base-Base interactions energy: -368.130 where: short stacking energy: -144.036 Base-Backbone interact. energy: -0.525 local terms energy: -228.450071 where: bonds (distance) C4'-P energy: -52.083 bonds (distance) P-C4' energy: -55.892 flat angles C4'-P-C4' energy: -53.327 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -35.209 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -743.641038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.641038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.641038 (E_RNA) where: Base-Base interactions energy: -410.852 where: short stacking energy: -162.348 Base-Backbone interact. energy: 3.577 local terms energy: -201.365918 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -51.538 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -27.705 Dist. restrs. and SS energy: -135.000 (S_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: 403 Temperature: 0.900000 Total energy: -1092.847957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.847957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.847957 (E_RNA) where: Base-Base interactions energy: -628.233 where: short stacking energy: -284.553 Base-Backbone interact. energy: -1.382 local terms energy: -319.233019 where: bonds (distance) C4'-P energy: -49.561 bonds (distance) P-C4' energy: -67.783 flat angles C4'-P-C4' energy: -64.891 flat angles P-C4'-P energy: -48.809 tors. eta vs tors. theta energy: -88.189 Dist. restrs. and SS energy: -144.000 (S_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: 403 Temperature: 0.950000 Total energy: -1041.454344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.454344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.454344 (E_RNA) where: Base-Base interactions energy: -611.148 where: short stacking energy: -266.326 Base-Backbone interact. energy: 0.767 local terms energy: -287.073547 where: bonds (distance) C4'-P energy: -51.821 bonds (distance) P-C4' energy: -57.339 flat angles C4'-P-C4' energy: -56.205 flat angles P-C4'-P energy: -40.521 tors. eta vs tors. theta energy: -81.188 Dist. restrs. and SS energy: -144.000 (S_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: 403 Temperature: 1.000000 Total energy: -1013.126900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.126900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.726900 (E_RNA) where: Base-Base interactions energy: -573.279 where: short stacking energy: -257.558 Base-Backbone interact. energy: -0.576 local terms energy: -298.871990 where: bonds (distance) C4'-P energy: -55.967 bonds (distance) P-C4' energy: -56.887 flat angles C4'-P-C4' energy: -63.249 flat angles P-C4'-P energy: -46.251 tors. eta vs tors. theta energy: -76.519 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -959.653974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.653974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.253974 (E_RNA) where: Base-Base interactions energy: -544.672 where: short stacking energy: -230.818 Base-Backbone interact. energy: -0.088 local terms energy: -274.494438 where: bonds (distance) C4'-P energy: -58.648 bonds (distance) P-C4' energy: -54.414 flat angles C4'-P-C4' energy: -50.151 flat angles P-C4'-P energy: -40.916 tors. eta vs tors. theta energy: -70.366 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -929.657920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.657920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.457920 (E_RNA) where: Base-Base interactions energy: -517.785 where: short stacking energy: -234.134 Base-Backbone interact. energy: -0.815 local terms energy: -268.857828 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -60.216 flat angles C4'-P-C4' energy: -55.773 flat angles P-C4'-P energy: -36.696 tors. eta vs tors. theta energy: -69.640 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -839.397105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.397105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.997105 (E_RNA) where: Base-Base interactions energy: -462.642 where: short stacking energy: -194.773 Base-Backbone interact. energy: -0.235 local terms energy: -236.119402 where: bonds (distance) C4'-P energy: -57.321 bonds (distance) P-C4' energy: -47.350 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -834.161047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.161047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.961047 (E_RNA) where: Base-Base interactions energy: -458.255 where: short stacking energy: -205.676 Base-Backbone interact. energy: -0.979 local terms energy: -232.726583 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -51.381 flat angles C4'-P-C4' energy: -55.672 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -54.140 Dist. restrs. and SS energy: -142.200 (S_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: 403 Temperature: 1.250000 Total energy: -843.805738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.805738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.405738 (E_RNA) where: Base-Base interactions energy: -467.116 where: short stacking energy: -191.519 Base-Backbone interact. energy: 1.523 local terms energy: -237.812879 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -58.312 flat angles C4'-P-C4' energy: -51.664 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -749.420672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.420672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.020672 (E_RNA) where: Base-Base interactions energy: -406.597 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.943 local terms energy: -201.481088 where: bonds (distance) C4'-P energy: -56.519 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -737.262635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.262635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.862635 (E_RNA) where: Base-Base interactions energy: -382.450 where: short stacking energy: -155.257 Base-Backbone interact. energy: 0.118 local terms energy: -214.530030 where: bonds (distance) C4'-P energy: -56.702 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -45.461 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1111.987840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.987840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.987840 (E_RNA) where: Base-Base interactions energy: -645.253 where: short stacking energy: -274.980 Base-Backbone interact. energy: -0.898 local terms energy: -321.836926 where: bonds (distance) C4'-P energy: -61.366 bonds (distance) P-C4' energy: -61.585 flat angles C4'-P-C4' energy: -66.908 flat angles P-C4'-P energy: -45.510 tors. eta vs tors. theta energy: -86.467 Dist. restrs. and SS energy: -144.000 (S_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: 404 Temperature: 0.950000 Total energy: -1067.332014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.332014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.332014 (E_RNA) where: Base-Base interactions energy: -622.034 where: short stacking energy: -258.769 Base-Backbone interact. energy: -0.826 local terms energy: -300.471627 where: bonds (distance) C4'-P energy: -56.680 bonds (distance) P-C4' energy: -64.872 flat angles C4'-P-C4' energy: -56.352 flat angles P-C4'-P energy: -44.347 tors. eta vs tors. theta energy: -78.221 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -993.209326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.209326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.809326 (E_RNA) where: Base-Base interactions energy: -563.035 where: short stacking energy: -253.899 Base-Backbone interact. energy: -0.170 local terms energy: -289.604219 where: bonds (distance) C4'-P energy: -56.151 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -64.261 flat angles P-C4'-P energy: -42.758 tors. eta vs tors. theta energy: -79.455 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -992.236320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.236320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.236320 (E_RNA) where: Base-Base interactions energy: -558.997 where: short stacking energy: -239.273 Base-Backbone interact. energy: 0.383 local terms energy: -289.622203 where: bonds (distance) C4'-P energy: -48.563 bonds (distance) P-C4' energy: -62.062 flat angles C4'-P-C4' energy: -56.051 flat angles P-C4'-P energy: -48.942 tors. eta vs tors. theta energy: -74.004 Dist. restrs. and SS energy: -144.000 (S_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: 404 Temperature: 1.100000 Total energy: -931.746493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.746493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.546493 (E_RNA) where: Base-Base interactions energy: -532.277 where: short stacking energy: -231.954 Base-Backbone interact. energy: -0.855 local terms energy: -256.414723 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -59.429 flat angles P-C4'-P energy: -39.606 tors. eta vs tors. theta energy: -64.201 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -858.393087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.393087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.393087 (E_RNA) where: Base-Base interactions energy: -467.454 where: short stacking energy: -204.093 Base-Backbone interact. energy: -0.287 local terms energy: -246.651697 where: bonds (distance) C4'-P energy: -48.793 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -50.775 flat angles P-C4'-P energy: -43.503 tors. eta vs tors. theta energy: -56.810 Dist. restrs. and SS energy: -144.000 (S_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: 404 Temperature: 1.200000 Total energy: -865.852607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.852607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.652607 (E_RNA) where: Base-Base interactions energy: -469.812 where: short stacking energy: -204.185 Base-Backbone interact. energy: -0.906 local terms energy: -252.934805 where: bonds (distance) C4'-P energy: -55.659 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -50.294 flat angles P-C4'-P energy: -39.047 tors. eta vs tors. theta energy: -60.667 Dist. restrs. and SS energy: -142.200 (S_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: 404 Temperature: 1.250000 Total energy: -825.844149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.844149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.444149 (E_RNA) where: Base-Base interactions energy: -443.517 where: short stacking energy: -192.798 Base-Backbone interact. energy: 4.470 local terms energy: -246.396408 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -60.715 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -58.103 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -751.600647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.600647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.200647 (E_RNA) where: Base-Base interactions energy: -394.518 where: short stacking energy: -177.643 Base-Backbone interact. energy: -0.352 local terms energy: -225.330595 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -54.534 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -723.502892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.502892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.102892 (E_RNA) where: Base-Base interactions energy: -391.787 where: short stacking energy: -162.875 Base-Backbone interact. energy: -0.216 local terms energy: -191.098957 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -48.883 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1093.172267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.172267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.772267 (E_RNA) where: Base-Base interactions energy: -635.732 where: short stacking energy: -278.246 Base-Backbone interact. energy: -0.428 local terms energy: -316.612510 where: bonds (distance) C4'-P energy: -61.142 bonds (distance) P-C4' energy: -55.309 flat angles C4'-P-C4' energy: -68.168 flat angles P-C4'-P energy: -48.105 tors. eta vs tors. theta energy: -83.888 Dist. restrs. and SS energy: -140.400 (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: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1056.927045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.927045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.727045 (E_RNA) where: Base-Base interactions energy: -635.179 where: short stacking energy: -272.949 Base-Backbone interact. energy: -0.592 local terms energy: -278.956551 where: bonds (distance) C4'-P energy: -54.981 bonds (distance) P-C4' energy: -52.587 flat angles C4'-P-C4' energy: -59.755 flat angles P-C4'-P energy: -36.423 tors. eta vs tors. theta energy: -75.210 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -986.100212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.100212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.100212 (E_RNA) where: Base-Base interactions energy: -564.562 where: short stacking energy: -256.602 Base-Backbone interact. energy: 0.089 local terms energy: -277.626955 where: bonds (distance) C4'-P energy: -53.506 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -59.243 flat angles P-C4'-P energy: -39.114 tors. eta vs tors. theta energy: -77.650 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -990.905925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.905925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.905925 (E_RNA) where: Base-Base interactions energy: -563.947 where: short stacking energy: -256.980 Base-Backbone interact. energy: -0.032 local terms energy: -282.927446 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -55.240 flat angles C4'-P-C4' energy: -58.216 flat angles P-C4'-P energy: -42.220 tors. eta vs tors. theta energy: -80.990 Dist. restrs. and SS energy: -144.000 (S_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: 405 Temperature: 1.100000 Total energy: -898.466380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.466380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.266380 (E_RNA) where: Base-Base interactions energy: -478.378 where: short stacking energy: -216.435 Base-Backbone interact. energy: 0.323 local terms energy: -278.211593 where: bonds (distance) C4'-P energy: -63.352 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -63.209 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -66.202 Dist. restrs. and SS energy: -142.200 (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: 405 Temperature: 1.150000 Total energy: -876.913639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.913639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.113639 (E_RNA) where: Base-Base interactions energy: -480.904 where: short stacking energy: -227.295 Base-Backbone interact. energy: -1.304 local terms energy: -257.905261 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -53.393 flat angles C4'-P-C4' energy: -57.504 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -62.429 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -826.874531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.874531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.674531 (E_RNA) where: Base-Base interactions energy: -464.334 where: short stacking energy: -210.968 Base-Backbone interact. energy: 3.165 local terms energy: -223.505031 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -50.668 flat angles C4'-P-C4' energy: -45.350 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -59.049 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -778.654249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.654249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.854249 (E_RNA) where: Base-Base interactions energy: -421.889 where: short stacking energy: -172.607 Base-Backbone interact. energy: -0.426 local terms energy: -219.540043 where: bonds (distance) C4'-P energy: -47.469 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -54.245 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -788.474218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.474218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.074218 (E_RNA) where: Base-Base interactions energy: -426.361 where: short stacking energy: -170.597 Base-Backbone interact. energy: -0.702 local terms energy: -221.010911 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -49.721 flat angles C4'-P-C4' energy: -51.116 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -45.084 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -742.499931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.499931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.299931 (E_RNA) where: Base-Base interactions energy: -412.559 where: short stacking energy: -180.427 Base-Backbone interact. energy: 0.197 local terms energy: -196.938580 where: bonds (distance) C4'-P energy: -45.673 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1090.027198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.027198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.027198 (E_RNA) where: Base-Base interactions energy: -645.250 where: short stacking energy: -279.779 Base-Backbone interact. energy: -1.875 local terms energy: -298.902855 where: bonds (distance) C4'-P energy: -53.877 bonds (distance) P-C4' energy: -54.493 flat angles C4'-P-C4' energy: -64.536 flat angles P-C4'-P energy: -37.339 tors. eta vs tors. theta energy: -88.658 Dist. restrs. and SS energy: -144.000 (S_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: 406 Temperature: 0.950000 Total energy: -1055.707097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.707097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.507097 (E_RNA) where: Base-Base interactions energy: -626.478 where: short stacking energy: -260.518 Base-Backbone interact. energy: -0.668 local terms energy: -286.360668 where: bonds (distance) C4'-P energy: -57.883 bonds (distance) P-C4' energy: -58.413 flat angles C4'-P-C4' energy: -55.808 flat angles P-C4'-P energy: -36.999 tors. eta vs tors. theta energy: -77.258 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1016.707447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.707447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.707447 (E_RNA) where: Base-Base interactions energy: -590.840 where: short stacking energy: -265.687 Base-Backbone interact. energy: 0.315 local terms energy: -282.182045 where: bonds (distance) C4'-P energy: -51.259 bonds (distance) P-C4' energy: -54.221 flat angles C4'-P-C4' energy: -58.147 flat angles P-C4'-P energy: -38.063 tors. eta vs tors. theta energy: -80.492 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -930.687614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.687614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.487614 (E_RNA) where: Base-Base interactions energy: -509.662 where: short stacking energy: -236.846 Base-Backbone interact. energy: -0.889 local terms energy: -277.936027 where: bonds (distance) C4'-P energy: -59.677 bonds (distance) P-C4' energy: -58.304 flat angles C4'-P-C4' energy: -56.793 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -69.434 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -916.492326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.492326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.692326 (E_RNA) where: Base-Base interactions energy: -509.222 where: short stacking energy: -219.299 Base-Backbone interact. energy: 0.485 local terms energy: -270.955669 where: bonds (distance) C4'-P energy: -50.028 bonds (distance) P-C4' energy: -60.946 flat angles C4'-P-C4' energy: -61.037 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -65.133 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -863.970593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.970593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.570593 (E_RNA) where: Base-Base interactions energy: -462.085 where: short stacking energy: -206.125 Base-Backbone interact. energy: -1.082 local terms energy: -260.403373 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -60.131 flat angles C4'-P-C4' energy: -55.643 flat angles P-C4'-P energy: -37.861 tors. eta vs tors. theta energy: -57.387 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -836.038398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.038398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.838398 (E_RNA) where: Base-Base interactions energy: -468.201 where: short stacking energy: -199.008 Base-Backbone interact. energy: 0.791 local terms energy: -226.428319 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -59.255 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -808.086460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.086460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.886460 (E_RNA) where: Base-Base interactions energy: -428.150 where: short stacking energy: -193.535 Base-Backbone interact. energy: -0.484 local terms energy: -237.252422 where: bonds (distance) C4'-P energy: -53.593 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -48.310 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -56.548 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -785.943364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.943364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.543364 (E_RNA) where: Base-Base interactions energy: -439.348 where: short stacking energy: -173.790 Base-Backbone interact. energy: 0.099 local terms energy: -206.294743 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -41.160 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -755.630919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.630919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.230919 (E_RNA) where: Base-Base interactions energy: -417.404 where: short stacking energy: -190.215 Base-Backbone interact. energy: -1.248 local terms energy: -205.578907 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1089.683145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.683145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.683145 (E_RNA) where: Base-Base interactions energy: -638.483 where: short stacking energy: -274.912 Base-Backbone interact. energy: -1.572 local terms energy: -305.628959 where: bonds (distance) C4'-P energy: -58.273 bonds (distance) P-C4' energy: -52.589 flat angles C4'-P-C4' energy: -65.327 flat angles P-C4'-P energy: -45.714 tors. eta vs tors. theta energy: -83.726 Dist. restrs. and SS energy: -144.000 (S_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: 407 Temperature: 0.950000 Total energy: -1055.696696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.696696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.696696 (E_RNA) where: Base-Base interactions energy: -614.638 where: short stacking energy: -258.714 Base-Backbone interact. energy: -1.512 local terms energy: -295.547349 where: bonds (distance) C4'-P energy: -56.741 bonds (distance) P-C4' energy: -58.076 flat angles C4'-P-C4' energy: -61.552 flat angles P-C4'-P energy: -42.976 tors. eta vs tors. theta energy: -76.203 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1014.127556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.127556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.127556 (E_RNA) where: Base-Base interactions energy: -574.938 where: short stacking energy: -264.784 Base-Backbone interact. energy: -1.407 local terms energy: -293.782395 where: bonds (distance) C4'-P energy: -48.247 bonds (distance) P-C4' energy: -54.060 flat angles C4'-P-C4' energy: -64.570 flat angles P-C4'-P energy: -44.859 tors. eta vs tors. theta energy: -82.047 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -963.496831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.496831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.296831 (E_RNA) where: Base-Base interactions energy: -537.771 where: short stacking energy: -242.300 Base-Backbone interact. energy: 0.285 local terms energy: -283.810932 where: bonds (distance) C4'-P energy: -55.233 bonds (distance) P-C4' energy: -50.747 flat angles C4'-P-C4' energy: -56.960 flat angles P-C4'-P energy: -42.051 tors. eta vs tors. theta energy: -78.821 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -910.583873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.583873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.383873 (E_RNA) where: Base-Base interactions energy: -498.950 where: short stacking energy: -222.308 Base-Backbone interact. energy: -0.679 local terms energy: -268.754656 where: bonds (distance) C4'-P energy: -54.231 bonds (distance) P-C4' energy: -53.183 flat angles C4'-P-C4' energy: -55.985 flat angles P-C4'-P energy: -43.047 tors. eta vs tors. theta energy: -62.308 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -865.286021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.286021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.286021 (E_RNA) where: Base-Base interactions energy: -474.870 where: short stacking energy: -211.754 Base-Backbone interact. energy: -1.505 local terms energy: -244.910679 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -53.863 flat angles C4'-P-C4' energy: -50.342 flat angles P-C4'-P energy: -35.096 tors. eta vs tors. theta energy: -58.278 Dist. restrs. and SS energy: -144.000 (S_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: 407 Temperature: 1.200000 Total energy: -833.397276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.397276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.197276 (E_RNA) where: Base-Base interactions energy: -446.131 where: short stacking energy: -195.666 Base-Backbone interact. energy: -0.556 local terms energy: -244.511051 where: bonds (distance) C4'-P energy: -48.175 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -60.130 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -56.656 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -803.938577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.938577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.738577 (E_RNA) where: Base-Base interactions energy: -442.601 where: short stacking energy: -168.282 Base-Backbone interact. energy: -0.681 local terms energy: -218.457153 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -51.265 flat angles P-C4'-P energy: -38.297 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -760.922497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.922497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.722497 (E_RNA) where: Base-Base interactions energy: -401.889 where: short stacking energy: -168.643 Base-Backbone interact. energy: 0.116 local terms energy: -216.949508 where: bonds (distance) C4'-P energy: -52.418 bonds (distance) P-C4' energy: -53.735 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -780.747083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.747083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.547083 (E_RNA) where: Base-Base interactions energy: -430.191 where: short stacking energy: -193.228 Base-Backbone interact. energy: 0.372 local terms energy: -208.727890 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -46.660 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1058.049062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.049062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.049062 (E_RNA) where: Base-Base interactions energy: -610.125 where: short stacking energy: -267.885 Base-Backbone interact. energy: -0.163 local terms energy: -303.761122 where: bonds (distance) C4'-P energy: -63.168 bonds (distance) P-C4' energy: -50.461 flat angles C4'-P-C4' energy: -60.826 flat angles P-C4'-P energy: -47.509 tors. eta vs tors. theta energy: -81.797 Dist. restrs. and SS energy: -144.000 (S_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: 408 Temperature: 0.950000 Total energy: -1082.572543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.572543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.572543 (E_RNA) where: Base-Base interactions energy: -622.311 where: short stacking energy: -268.497 Base-Backbone interact. energy: -2.337 local terms energy: -313.924028 where: bonds (distance) C4'-P energy: -59.276 bonds (distance) P-C4' energy: -62.766 flat angles C4'-P-C4' energy: -64.911 flat angles P-C4'-P energy: -39.451 tors. eta vs tors. theta energy: -87.520 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1005.840886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.840886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.640886 (E_RNA) where: Base-Base interactions energy: -562.158 where: short stacking energy: -256.397 Base-Backbone interact. energy: -0.879 local terms energy: -300.604115 where: bonds (distance) C4'-P energy: -51.321 bonds (distance) P-C4' energy: -67.200 flat angles C4'-P-C4' energy: -59.587 flat angles P-C4'-P energy: -42.904 tors. eta vs tors. theta energy: -79.593 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -961.565871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.565871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.565871 (E_RNA) where: Base-Base interactions energy: -538.823 where: short stacking energy: -230.039 Base-Backbone interact. energy: 4.251 local terms energy: -282.993602 where: bonds (distance) C4'-P energy: -53.840 bonds (distance) P-C4' energy: -54.579 flat angles C4'-P-C4' energy: -62.782 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -76.776 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -906.716651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.716651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.716651 (E_RNA) where: Base-Base interactions energy: -519.148 where: short stacking energy: -237.577 Base-Backbone interact. energy: -0.895 local terms energy: -242.673833 where: bonds (distance) C4'-P energy: -53.296 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -50.623 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -58.555 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -861.278833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.278833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.078833 (E_RNA) where: Base-Base interactions energy: -490.003 where: short stacking energy: -218.131 Base-Backbone interact. energy: 0.855 local terms energy: -229.931495 where: bonds (distance) C4'-P energy: -47.369 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -48.260 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -56.847 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -850.843711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.843711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.443711 (E_RNA) where: Base-Base interactions energy: -485.302 where: short stacking energy: -198.611 Base-Backbone interact. energy: 0.996 local terms energy: -226.137381 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -48.452 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -54.427 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -837.544397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.544397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.944397 (E_RNA) where: Base-Base interactions energy: -462.498 where: short stacking energy: -212.346 Base-Backbone interact. energy: -0.507 local terms energy: -235.939255 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -51.174 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -59.446 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -806.469637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.469637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.869637 (E_RNA) where: Base-Base interactions energy: -446.606 where: short stacking energy: -182.114 Base-Backbone interact. energy: -0.808 local terms energy: -220.455606 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -50.818 flat angles P-C4'-P energy: -44.623 tors. eta vs tors. theta energy: -42.703 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -746.674385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.674385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.074385 (E_RNA) where: Base-Base interactions energy: -399.196 where: short stacking energy: -165.150 Base-Backbone interact. energy: 2.091 local terms energy: -210.969882 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -48.951 flat angles C4'-P-C4' energy: -57.326 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1056.624687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.624687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.624687 (E_RNA) where: Base-Base interactions energy: -617.362 where: short stacking energy: -267.299 Base-Backbone interact. energy: -0.955 local terms energy: -294.308085 where: bonds (distance) C4'-P energy: -59.347 bonds (distance) P-C4' energy: -60.168 flat angles C4'-P-C4' energy: -57.502 flat angles P-C4'-P energy: -41.422 tors. eta vs tors. theta energy: -75.869 Dist. restrs. and SS energy: -144.000 (S_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: 409 Temperature: 0.950000 Total energy: -1087.036279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.036279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.836279 (E_RNA) where: Base-Base interactions energy: -649.166 where: short stacking energy: -286.460 Base-Backbone interact. energy: -1.995 local terms energy: -293.674547 where: bonds (distance) C4'-P energy: -53.586 bonds (distance) P-C4' energy: -53.808 flat angles C4'-P-C4' energy: -64.286 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -87.637 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1040.272361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.272361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.072361 (E_RNA) where: Base-Base interactions energy: -597.645 where: short stacking energy: -261.362 Base-Backbone interact. energy: -0.898 local terms energy: -299.529165 where: bonds (distance) C4'-P energy: -60.923 bonds (distance) P-C4' energy: -56.447 flat angles C4'-P-C4' energy: -64.198 flat angles P-C4'-P energy: -43.095 tors. eta vs tors. theta energy: -74.866 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -982.511099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.511099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.111099 (E_RNA) where: Base-Base interactions energy: -564.411 where: short stacking energy: -255.622 Base-Backbone interact. energy: -0.627 local terms energy: -277.073038 where: bonds (distance) C4'-P energy: -51.122 bonds (distance) P-C4' energy: -50.850 flat angles C4'-P-C4' energy: -66.727 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -75.936 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -908.391866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.391866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.391866 (E_RNA) where: Base-Base interactions energy: -505.990 where: short stacking energy: -226.460 Base-Backbone interact. energy: -1.144 local terms energy: -257.258328 where: bonds (distance) C4'-P energy: -51.142 bonds (distance) P-C4' energy: -55.279 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -67.112 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -856.901498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.901498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.901498 (E_RNA) where: Base-Base interactions energy: -474.023 where: short stacking energy: -211.385 Base-Backbone interact. energy: -0.288 local terms energy: -238.591055 where: bonds (distance) C4'-P energy: -51.409 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -59.938 Dist. restrs. and SS energy: -144.000 (S_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: 409 Temperature: 1.200000 Total energy: -844.397907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.397907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.197907 (E_RNA) where: Base-Base interactions energy: -468.805 where: short stacking energy: -210.129 Base-Backbone interact. energy: -1.424 local terms energy: -231.968751 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -58.933 Dist. restrs. and SS energy: -142.200 (S_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: 409 Temperature: 1.250000 Total energy: -808.870641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.870641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.670641 (E_RNA) where: Base-Base interactions energy: -435.572 where: short stacking energy: -187.095 Base-Backbone interact. energy: -0.066 local terms energy: -231.032516 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -56.620 flat angles C4'-P-C4' energy: -48.994 flat angles P-C4'-P energy: -36.410 tors. eta vs tors. theta energy: -45.372 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -808.349321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.349321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.949321 (E_RNA) where: Base-Base interactions energy: -437.429 where: short stacking energy: -198.483 Base-Backbone interact. energy: -0.207 local terms energy: -230.314091 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -54.129 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -57.991 Dist. restrs. and SS energy: -140.400 (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: 409 Temperature: 1.350000 Total energy: -773.112922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.112922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.712922 (E_RNA) where: Base-Base interactions energy: -426.956 where: short stacking energy: -186.271 Base-Backbone interact. energy: 0.712 local terms energy: -206.469627 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -52.609 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1111.755478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.755478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.755478 (E_RNA) where: Base-Base interactions energy: -654.528 where: short stacking energy: -275.355 Base-Backbone interact. energy: -0.617 local terms energy: -312.610891 where: bonds (distance) C4'-P energy: -60.840 bonds (distance) P-C4' energy: -53.352 flat angles C4'-P-C4' energy: -63.295 flat angles P-C4'-P energy: -50.877 tors. eta vs tors. theta energy: -84.247 Dist. restrs. and SS energy: -144.000 (S_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: -1048.759826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.759826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.759826 (E_RNA) where: Base-Base interactions energy: -607.295 where: short stacking energy: -269.208 Base-Backbone interact. energy: -0.161 local terms energy: -297.304285 where: bonds (distance) C4'-P energy: -64.635 bonds (distance) P-C4' energy: -50.589 flat angles C4'-P-C4' energy: -60.185 flat angles P-C4'-P energy: -43.700 tors. eta vs tors. theta energy: -78.196 Dist. restrs. and SS energy: -144.000 (S_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: 410 Temperature: 1.000000 Total energy: -1019.829324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.829324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.829324 (E_RNA) where: Base-Base interactions energy: -583.406 where: short stacking energy: -256.073 Base-Backbone interact. energy: -0.480 local terms energy: -291.942813 where: bonds (distance) C4'-P energy: -62.393 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -62.059 flat angles P-C4'-P energy: -48.163 tors. eta vs tors. theta energy: -74.742 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -968.099477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.099477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.899477 (E_RNA) where: Base-Base interactions energy: -553.910 where: short stacking energy: -240.514 Base-Backbone interact. energy: -0.964 local terms energy: -271.025351 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -57.708 flat angles P-C4'-P energy: -41.939 tors. eta vs tors. theta energy: -76.861 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -912.487054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.487054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.287054 (E_RNA) where: Base-Base interactions energy: -521.706 where: short stacking energy: -244.039 Base-Backbone interact. energy: -1.010 local terms energy: -256.571500 where: bonds (distance) C4'-P energy: -53.638 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -58.607 flat angles P-C4'-P energy: -42.859 tors. eta vs tors. theta energy: -62.942 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -848.501289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.501289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.501289 (E_RNA) where: Base-Base interactions energy: -447.989 where: short stacking energy: -201.497 Base-Backbone interact. energy: -0.659 local terms energy: -255.854022 where: bonds (distance) C4'-P energy: -54.933 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -56.467 flat angles P-C4'-P energy: -38.354 tors. eta vs tors. theta energy: -56.030 Dist. restrs. and SS energy: -144.000 (S_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: 410 Temperature: 1.200000 Total energy: -866.727932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.727932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.327932 (E_RNA) where: Base-Base interactions energy: -488.673 where: short stacking energy: -202.191 Base-Backbone interact. energy: -0.230 local terms energy: -237.425258 where: bonds (distance) C4'-P energy: -56.662 bonds (distance) P-C4' energy: -49.198 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -36.562 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: -140.400 (S_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: 410 Temperature: 1.250000 Total energy: -806.215056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.215056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.815056 (E_RNA) where: Base-Base interactions energy: -429.420 where: short stacking energy: -205.568 Base-Backbone interact. energy: -1.123 local terms energy: -235.272508 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -53.110 flat angles C4'-P-C4' energy: -50.833 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -780.633260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.633260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.033260 (E_RNA) where: Base-Base interactions energy: -431.291 where: short stacking energy: -184.860 Base-Backbone interact. energy: 1.106 local terms energy: -211.848483 where: bonds (distance) C4'-P energy: -50.106 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -760.789401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.789401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.189401 (E_RNA) where: Base-Base interactions energy: -432.993 where: short stacking energy: -165.509 Base-Backbone interact. energy: 2.372 local terms energy: -191.568476 where: bonds (distance) C4'-P energy: -48.462 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -45.322 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1085.588381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.588381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.388381 (E_RNA) where: Base-Base interactions energy: -643.957 where: short stacking energy: -274.443 Base-Backbone interact. energy: -0.312 local terms energy: -299.119159 where: bonds (distance) C4'-P energy: -51.313 bonds (distance) P-C4' energy: -55.332 flat angles C4'-P-C4' energy: -68.106 flat angles P-C4'-P energy: -43.905 tors. eta vs tors. theta energy: -80.463 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1030.541307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.541307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.341307 (E_RNA) where: Base-Base interactions energy: -587.022 where: short stacking energy: -272.815 Base-Backbone interact. energy: -0.179 local terms energy: -301.140540 where: bonds (distance) C4'-P energy: -57.142 bonds (distance) P-C4' energy: -59.700 flat angles C4'-P-C4' energy: -62.620 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -83.925 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1020.820694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.820694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.820694 (E_RNA) where: Base-Base interactions energy: -584.129 where: short stacking energy: -254.854 Base-Backbone interact. energy: 5.143 local terms energy: -297.834222 where: bonds (distance) C4'-P energy: -53.352 bonds (distance) P-C4' energy: -57.345 flat angles C4'-P-C4' energy: -62.539 flat angles P-C4'-P energy: -46.068 tors. eta vs tors. theta energy: -78.530 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -961.126139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.126139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.726139 (E_RNA) where: Base-Base interactions energy: -544.693 where: short stacking energy: -252.654 Base-Backbone interact. energy: 5.086 local terms energy: -281.119444 where: bonds (distance) C4'-P energy: -63.725 bonds (distance) P-C4' energy: -54.568 flat angles C4'-P-C4' energy: -57.728 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -72.988 Dist. restrs. and SS energy: -140.400 (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: 411 Temperature: 1.100000 Total energy: -949.516712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.516712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.316712 (E_RNA) where: Base-Base interactions energy: -529.230 where: short stacking energy: -233.154 Base-Backbone interact. energy: -0.314 local terms energy: -277.772041 where: bonds (distance) C4'-P energy: -54.624 bonds (distance) P-C4' energy: -58.466 flat angles C4'-P-C4' energy: -60.939 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -68.594 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -831.229506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.229506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.829506 (E_RNA) where: Base-Base interactions energy: -433.423 where: short stacking energy: -190.822 Base-Backbone interact. energy: -0.469 local terms energy: -256.937389 where: bonds (distance) C4'-P energy: -57.460 bonds (distance) P-C4' energy: -61.838 flat angles C4'-P-C4' energy: -55.239 flat angles P-C4'-P energy: -38.828 tors. eta vs tors. theta energy: -43.573 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -820.195863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.195863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.795863 (E_RNA) where: Base-Base interactions energy: -457.748 where: short stacking energy: -198.940 Base-Backbone interact. energy: 2.025 local terms energy: -224.072946 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -51.718 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -788.388334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.388334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.788334 (E_RNA) where: Base-Base interactions energy: -406.936 where: short stacking energy: -189.648 Base-Backbone interact. energy: -0.307 local terms energy: -242.545564 where: bonds (distance) C4'-P energy: -50.046 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -56.166 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -53.628 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -809.099863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.099863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.699863 (E_RNA) where: Base-Base interactions energy: -426.009 where: short stacking energy: -186.103 Base-Backbone interact. energy: 0.235 local terms energy: -242.926621 where: bonds (distance) C4'-P energy: -46.840 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -55.607 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -55.833 Dist. restrs. and SS energy: -140.400 (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: 411 Temperature: 1.350000 Total energy: -762.921292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.921292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.921292 (E_RNA) where: Base-Base interactions energy: -416.657 where: short stacking energy: -173.991 Base-Backbone interact. energy: 2.456 local terms energy: -204.720267 where: bonds (distance) C4'-P energy: -44.657 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: -144.000 (S_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: 412 Temperature: 0.900000 Total energy: -1089.432560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.432560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.432560 (E_RNA) where: Base-Base interactions energy: -640.590 where: short stacking energy: -282.389 Base-Backbone interact. energy: -1.186 local terms energy: -303.656053 where: bonds (distance) C4'-P energy: -54.329 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -61.537 flat angles P-C4'-P energy: -44.092 tors. eta vs tors. theta energy: -90.747 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -1050.586042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.586042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.386042 (E_RNA) where: Base-Base interactions energy: -614.531 where: short stacking energy: -285.165 Base-Backbone interact. energy: -1.284 local terms energy: -292.571293 where: bonds (distance) C4'-P energy: -54.292 bonds (distance) P-C4' energy: -55.857 flat angles C4'-P-C4' energy: -64.988 flat angles P-C4'-P energy: -36.946 tors. eta vs tors. theta energy: -80.489 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1025.920847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.920847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.520847 (E_RNA) where: Base-Base interactions energy: -612.475 where: short stacking energy: -264.419 Base-Backbone interact. energy: 1.663 local terms energy: -274.708937 where: bonds (distance) C4'-P energy: -52.267 bonds (distance) P-C4' energy: -57.988 flat angles C4'-P-C4' energy: -54.553 flat angles P-C4'-P energy: -38.450 tors. eta vs tors. theta energy: -71.451 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -952.721562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.721562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.521562 (E_RNA) where: Base-Base interactions energy: -547.975 where: short stacking energy: -249.028 Base-Backbone interact. energy: -0.971 local terms energy: -261.576315 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -65.173 flat angles P-C4'-P energy: -41.826 tors. eta vs tors. theta energy: -73.697 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -956.588434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.588434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.588434 (E_RNA) where: Base-Base interactions energy: -539.336 where: short stacking energy: -242.426 Base-Backbone interact. energy: -0.450 local terms energy: -272.802599 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -49.073 flat angles C4'-P-C4' energy: -63.397 flat angles P-C4'-P energy: -41.635 tors. eta vs tors. theta energy: -71.090 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -842.496274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.496274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.296274 (E_RNA) where: Base-Base interactions energy: -453.079 where: short stacking energy: -210.450 Base-Backbone interact. energy: 0.915 local terms energy: -248.132588 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -54.859 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -38.755 tors. eta vs tors. theta energy: -57.709 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -838.633445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.633445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.833445 (E_RNA) where: Base-Base interactions energy: -448.969 where: short stacking energy: -200.629 Base-Backbone interact. energy: -1.326 local terms energy: -251.538760 where: bonds (distance) C4'-P energy: -50.628 bonds (distance) P-C4' energy: -55.461 flat angles C4'-P-C4' energy: -55.181 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -60.983 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -817.805655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.805655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.805655 (E_RNA) where: Base-Base interactions energy: -449.384 where: short stacking energy: -195.970 Base-Backbone interact. energy: -0.252 local terms energy: -233.169533 where: bonds (distance) C4'-P energy: -48.845 bonds (distance) P-C4' energy: -54.080 flat angles C4'-P-C4' energy: -52.536 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -761.543040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.543040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.143040 (E_RNA) where: Base-Base interactions energy: -410.014 where: short stacking energy: -161.396 Base-Backbone interact. energy: -0.012 local terms energy: -211.117118 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -52.437 flat angles P-C4'-P energy: -39.524 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -761.237194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.237194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.437194 (E_RNA) where: Base-Base interactions energy: -440.482 where: short stacking energy: -178.880 Base-Backbone interact. energy: -0.670 local terms energy: -183.285714 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -45.669 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -41.038 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1088.022023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.022023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.822023 (E_RNA) where: Base-Base interactions energy: -631.891 where: short stacking energy: -281.736 Base-Backbone interact. energy: -1.241 local terms energy: -312.690368 where: bonds (distance) C4'-P energy: -49.308 bonds (distance) P-C4' energy: -59.317 flat angles C4'-P-C4' energy: -63.510 flat angles P-C4'-P energy: -50.950 tors. eta vs tors. theta energy: -89.604 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1054.603609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.603609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.403609 (E_RNA) where: Base-Base interactions energy: -628.468 where: short stacking energy: -267.417 Base-Backbone interact. energy: -1.673 local terms energy: -282.262590 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -59.474 flat angles C4'-P-C4' energy: -53.668 flat angles P-C4'-P energy: -46.984 tors. eta vs tors. theta energy: -80.233 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1025.530613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.530613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.130613 (E_RNA) where: Base-Base interactions energy: -593.850 where: short stacking energy: -257.614 Base-Backbone interact. energy: -1.038 local terms energy: -290.242788 where: bonds (distance) C4'-P energy: -50.164 bonds (distance) P-C4' energy: -55.304 flat angles C4'-P-C4' energy: -60.671 flat angles P-C4'-P energy: -42.362 tors. eta vs tors. theta energy: -81.742 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -974.766386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.766386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.566386 (E_RNA) where: Base-Base interactions energy: -552.578 where: short stacking energy: -254.326 Base-Backbone interact. energy: -0.139 local terms energy: -279.849150 where: bonds (distance) C4'-P energy: -55.493 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -62.949 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -82.408 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -923.448938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.448938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.248938 (E_RNA) where: Base-Base interactions energy: -521.809 where: short stacking energy: -214.744 Base-Backbone interact. energy: -0.291 local terms energy: -259.148223 where: bonds (distance) C4'-P energy: -51.203 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -56.687 flat angles P-C4'-P energy: -42.588 tors. eta vs tors. theta energy: -63.656 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -863.097879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.097879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.097879 (E_RNA) where: Base-Base interactions energy: -476.587 where: short stacking energy: -197.030 Base-Backbone interact. energy: -0.469 local terms energy: -242.041544 where: bonds (distance) C4'-P energy: -49.686 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -57.503 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -54.746 Dist. restrs. and SS energy: -144.000 (S_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: 413 Temperature: 1.200000 Total energy: -835.503925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.503925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.903925 (E_RNA) where: Base-Base interactions energy: -436.323 where: short stacking energy: -197.701 Base-Backbone interact. energy: -0.079 local terms energy: -260.501656 where: bonds (distance) C4'-P energy: -56.394 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -58.052 flat angles P-C4'-P energy: -42.439 tors. eta vs tors. theta energy: -57.499 Dist. restrs. and SS energy: -138.600 (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: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -790.991285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.991285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.591285 (E_RNA) where: Base-Base interactions energy: -417.280 where: short stacking energy: -169.094 Base-Backbone interact. energy: -1.041 local terms energy: -232.270149 where: bonds (distance) C4'-P energy: -52.819 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -41.450 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -782.577288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.577288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.977288 (E_RNA) where: Base-Base interactions energy: -419.237 where: short stacking energy: -183.042 Base-Backbone interact. energy: -1.055 local terms energy: -223.685963 where: bonds (distance) C4'-P energy: -40.658 bonds (distance) P-C4' energy: -51.518 flat angles C4'-P-C4' energy: -53.702 flat angles P-C4'-P energy: -38.240 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -776.884266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.884266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.884266 (E_RNA) where: Base-Base interactions energy: -420.302 where: short stacking energy: -168.648 Base-Backbone interact. energy: -1.041 local terms energy: -220.541581 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -52.156 flat angles C4'-P-C4' energy: -45.659 flat angles P-C4'-P energy: -37.963 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: -135.000 (S_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: 414 Temperature: 0.900000 Total energy: -1087.244848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.244848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.244848 (E_RNA) where: Base-Base interactions energy: -648.485 where: short stacking energy: -280.688 Base-Backbone interact. energy: -0.890 local terms energy: -293.870131 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -57.066 flat angles C4'-P-C4' energy: -65.449 flat angles P-C4'-P energy: -39.234 tors. eta vs tors. theta energy: -83.944 Dist. restrs. and SS energy: -144.000 (S_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: 414 Temperature: 0.950000 Total energy: -1068.694034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.694034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.694034 (E_RNA) where: Base-Base interactions energy: -626.139 where: short stacking energy: -274.149 Base-Backbone interact. energy: 0.647 local terms energy: -299.202237 where: bonds (distance) C4'-P energy: -53.252 bonds (distance) P-C4' energy: -53.635 flat angles C4'-P-C4' energy: -57.203 flat angles P-C4'-P energy: -49.977 tors. eta vs tors. theta energy: -85.135 Dist. restrs. and SS energy: -144.000 (S_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: -1023.093354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.093354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.093354 (E_RNA) where: Base-Base interactions energy: -575.188 where: short stacking energy: -247.405 Base-Backbone interact. energy: -0.718 local terms energy: -303.186899 where: bonds (distance) C4'-P energy: -53.410 bonds (distance) P-C4' energy: -62.756 flat angles C4'-P-C4' energy: -63.655 flat angles P-C4'-P energy: -41.300 tors. eta vs tors. theta energy: -82.066 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -975.537288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.537288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.537288 (E_RNA) where: Base-Base interactions energy: -549.367 where: short stacking energy: -240.204 Base-Backbone interact. energy: -0.384 local terms energy: -281.785988 where: bonds (distance) C4'-P energy: -49.873 bonds (distance) P-C4' energy: -57.057 flat angles C4'-P-C4' energy: -66.029 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -73.090 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -931.417535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.417535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.417535 (E_RNA) where: Base-Base interactions energy: -530.853 where: short stacking energy: -229.450 Base-Backbone interact. energy: 2.306 local terms energy: -258.870720 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -50.599 flat angles C4'-P-C4' energy: -57.072 flat angles P-C4'-P energy: -40.402 tors. eta vs tors. theta energy: -69.529 Dist. restrs. and SS energy: -144.000 (S_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: -858.755949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.755949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.155949 (E_RNA) where: Base-Base interactions energy: -481.568 where: short stacking energy: -215.367 Base-Backbone interact. energy: -0.382 local terms energy: -238.205733 where: bonds (distance) C4'-P energy: -50.013 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -57.174 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -61.625 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -794.632007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.632007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.632007 (E_RNA) where: Base-Base interactions energy: -421.585 where: short stacking energy: -175.968 Base-Backbone interact. energy: -1.091 local terms energy: -227.955859 where: bonds (distance) C4'-P energy: -50.707 bonds (distance) P-C4' energy: -54.514 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -785.461209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.461209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.061209 (E_RNA) where: Base-Base interactions energy: -427.067 where: short stacking energy: -184.154 Base-Backbone interact. energy: 2.229 local terms energy: -220.222580 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -59.715 flat angles C4'-P-C4' energy: -40.038 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -770.384294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.384294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.784294 (E_RNA) where: Base-Base interactions energy: -425.628 where: short stacking energy: -177.601 Base-Backbone interact. energy: -2.520 local terms energy: -203.636225 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -51.664 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -35.000 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -748.043033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.043033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.843033 (E_RNA) where: Base-Base interactions energy: -413.366 where: short stacking energy: -158.826 Base-Backbone interact. energy: -0.004 local terms energy: -192.473327 where: bonds (distance) C4'-P energy: -50.439 bonds (distance) P-C4' energy: -40.817 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1124.490493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.490493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.490493 (E_RNA) where: Base-Base interactions energy: -665.524 where: short stacking energy: -294.931 Base-Backbone interact. energy: -1.980 local terms energy: -312.986576 where: bonds (distance) C4'-P energy: -55.334 bonds (distance) P-C4' energy: -65.326 flat angles C4'-P-C4' energy: -59.411 flat angles P-C4'-P energy: -43.965 tors. eta vs tors. theta energy: -88.949 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -1049.002851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.002851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.602851 (E_RNA) where: Base-Base interactions energy: -609.038 where: short stacking energy: -279.241 Base-Backbone interact. energy: -1.070 local terms energy: -298.494764 where: bonds (distance) C4'-P energy: -54.989 bonds (distance) P-C4' energy: -59.073 flat angles C4'-P-C4' energy: -63.446 flat angles P-C4'-P energy: -40.951 tors. eta vs tors. theta energy: -80.036 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1046.650637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.650637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.250637 (E_RNA) where: Base-Base interactions energy: -611.690 where: short stacking energy: -276.673 Base-Backbone interact. energy: -1.607 local terms energy: -292.953593 where: bonds (distance) C4'-P energy: -55.290 bonds (distance) P-C4' energy: -56.981 flat angles C4'-P-C4' energy: -60.716 flat angles P-C4'-P energy: -42.530 tors. eta vs tors. theta energy: -77.437 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -970.026703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.026703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.826703 (E_RNA) where: Base-Base interactions energy: -555.098 where: short stacking energy: -251.286 Base-Backbone interact. energy: 6.659 local terms energy: -279.387043 where: bonds (distance) C4'-P energy: -59.120 bonds (distance) P-C4' energy: -56.433 flat angles C4'-P-C4' energy: -57.276 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -72.386 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -921.783414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.783414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.583414 (E_RNA) where: Base-Base interactions energy: -516.846 where: short stacking energy: -226.403 Base-Backbone interact. energy: 0.109 local terms energy: -262.846477 where: bonds (distance) C4'-P energy: -52.529 bonds (distance) P-C4' energy: -54.048 flat angles C4'-P-C4' energy: -56.851 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -63.182 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -874.237099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.237099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.837099 (E_RNA) where: Base-Base interactions energy: -483.552 where: short stacking energy: -217.382 Base-Backbone interact. energy: -1.164 local terms energy: -249.121114 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -50.565 flat angles C4'-P-C4' energy: -65.105 flat angles P-C4'-P energy: -40.599 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -837.437468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.437468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.437468 (E_RNA) where: Base-Base interactions energy: -473.628 where: short stacking energy: -222.238 Base-Backbone interact. energy: 0.434 local terms energy: -220.243291 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -46.621 flat angles P-C4'-P energy: -42.567 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -796.876190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.876190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.676190 (E_RNA) where: Base-Base interactions energy: -431.062 where: short stacking energy: -189.050 Base-Backbone interact. energy: -0.704 local terms energy: -222.909945 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -52.387 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -779.551567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.551567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.751567 (E_RNA) where: Base-Base interactions energy: -419.483 where: short stacking energy: -189.551 Base-Backbone interact. energy: -1.101 local terms energy: -222.168109 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -54.215 flat angles C4'-P-C4' energy: -51.631 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -747.705886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.705886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.305886 (E_RNA) where: Base-Base interactions energy: -405.125 where: short stacking energy: -166.784 Base-Backbone interact. energy: 0.489 local terms energy: -202.669803 where: bonds (distance) C4'-P energy: -49.673 bonds (distance) P-C4' energy: -49.575 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1105.845367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.845367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.845367 (E_RNA) where: Base-Base interactions energy: -666.050 where: short stacking energy: -297.386 Base-Backbone interact. energy: -1.698 local terms energy: -294.098261 where: bonds (distance) C4'-P energy: -53.649 bonds (distance) P-C4' energy: -60.973 flat angles C4'-P-C4' energy: -57.325 flat angles P-C4'-P energy: -37.239 tors. eta vs tors. theta energy: -84.912 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1066.805311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.805311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.605311 (E_RNA) where: Base-Base interactions energy: -627.458 where: short stacking energy: -292.118 Base-Backbone interact. energy: 2.127 local terms energy: -299.274320 where: bonds (distance) C4'-P energy: -53.902 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -59.973 flat angles P-C4'-P energy: -43.332 tors. eta vs tors. theta energy: -93.191 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1011.692334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.692334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.692334 (E_RNA) where: Base-Base interactions energy: -580.306 where: short stacking energy: -251.242 Base-Backbone interact. energy: -0.610 local terms energy: -286.776811 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -54.685 flat angles C4'-P-C4' energy: -59.344 flat angles P-C4'-P energy: -47.146 tors. eta vs tors. theta energy: -79.368 Dist. restrs. and SS energy: -144.000 (S_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: 416 Temperature: 1.050000 Total energy: -1019.497326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.497326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.697326 (E_RNA) where: Base-Base interactions energy: -582.884 where: short stacking energy: -247.719 Base-Backbone interact. energy: -0.339 local terms energy: -299.474196 where: bonds (distance) C4'-P energy: -60.389 bonds (distance) P-C4' energy: -64.521 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -40.347 tors. eta vs tors. theta energy: -79.743 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -917.316158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.316158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.916158 (E_RNA) where: Base-Base interactions energy: -516.002 where: short stacking energy: -219.593 Base-Backbone interact. energy: 0.355 local terms energy: -261.268825 where: bonds (distance) C4'-P energy: -46.884 bonds (distance) P-C4' energy: -54.884 flat angles C4'-P-C4' energy: -57.821 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -66.902 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -890.805432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.805432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.605432 (E_RNA) where: Base-Base interactions energy: -496.040 where: short stacking energy: -211.501 Base-Backbone interact. energy: 0.814 local terms energy: -253.378913 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -62.445 flat angles P-C4'-P energy: -36.939 tors. eta vs tors. theta energy: -57.759 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -835.001971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.001971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.201971 (E_RNA) where: Base-Base interactions energy: -448.175 where: short stacking energy: -189.452 Base-Backbone interact. energy: 0.623 local terms energy: -250.649836 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -57.008 flat angles C4'-P-C4' energy: -58.796 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -797.334003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.334003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.134003 (E_RNA) where: Base-Base interactions energy: -431.440 where: short stacking energy: -189.855 Base-Backbone interact. energy: -0.799 local terms energy: -222.894504 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -56.458 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -799.521281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.521281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.721281 (E_RNA) where: Base-Base interactions energy: -442.858 where: short stacking energy: -175.227 Base-Backbone interact. energy: -1.601 local terms energy: -218.262816 where: bonds (distance) C4'-P energy: -48.109 bonds (distance) P-C4' energy: -52.032 flat angles C4'-P-C4' energy: -51.875 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -745.637627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.637627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.437627 (E_RNA) where: Base-Base interactions energy: -384.299 where: short stacking energy: -158.744 Base-Backbone interact. energy: 0.006 local terms energy: -219.143880 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1097.129500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.129500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.929500 (E_RNA) where: Base-Base interactions energy: -646.138 where: short stacking energy: -282.008 Base-Backbone interact. energy: 0.098 local terms energy: -308.889533 where: bonds (distance) C4'-P energy: -59.701 bonds (distance) P-C4' energy: -59.904 flat angles C4'-P-C4' energy: -64.139 flat angles P-C4'-P energy: -42.754 tors. eta vs tors. theta energy: -82.392 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1072.544641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.544641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.344641 (E_RNA) where: Base-Base interactions energy: -630.504 where: short stacking energy: -277.360 Base-Backbone interact. energy: -1.863 local terms energy: -297.976710 where: bonds (distance) C4'-P energy: -51.670 bonds (distance) P-C4' energy: -53.594 flat angles C4'-P-C4' energy: -65.185 flat angles P-C4'-P energy: -42.548 tors. eta vs tors. theta energy: -84.979 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1016.999760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.999760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.599760 (E_RNA) where: Base-Base interactions energy: -574.403 where: short stacking energy: -268.450 Base-Backbone interact. energy: -1.511 local terms energy: -300.685746 where: bonds (distance) C4'-P energy: -56.654 bonds (distance) P-C4' energy: -58.610 flat angles C4'-P-C4' energy: -60.599 flat angles P-C4'-P energy: -41.647 tors. eta vs tors. theta energy: -83.177 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1010.025838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.025838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.025838 (E_RNA) where: Base-Base interactions energy: -584.337 where: short stacking energy: -230.119 Base-Backbone interact. energy: 0.291 local terms energy: -281.979147 where: bonds (distance) C4'-P energy: -54.623 bonds (distance) P-C4' energy: -54.242 flat angles C4'-P-C4' energy: -58.220 flat angles P-C4'-P energy: -40.539 tors. eta vs tors. theta energy: -74.355 Dist. restrs. and SS energy: -144.000 (S_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: -929.784321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.784321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.384321 (E_RNA) where: Base-Base interactions energy: -520.182 where: short stacking energy: -246.889 Base-Backbone interact. energy: 0.166 local terms energy: -269.367772 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -59.896 flat angles C4'-P-C4' energy: -59.474 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -74.756 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -851.859679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.859679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.459679 (E_RNA) where: Base-Base interactions energy: -465.616 where: short stacking energy: -188.020 Base-Backbone interact. energy: 0.430 local terms energy: -246.273589 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -57.473 flat angles C4'-P-C4' energy: -52.498 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -58.685 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -826.965237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.965237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.965237 (E_RNA) where: Base-Base interactions energy: -451.679 where: short stacking energy: -194.831 Base-Backbone interact. energy: 0.638 local terms energy: -231.924486 where: bonds (distance) C4'-P energy: -48.487 bonds (distance) P-C4' energy: -55.726 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: -144.000 (S_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: 417 Temperature: 1.250000 Total energy: -803.339557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.339557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.139557 (E_RNA) where: Base-Base interactions energy: -432.532 where: short stacking energy: -186.605 Base-Backbone interact. energy: -0.838 local terms energy: -227.770285 where: bonds (distance) C4'-P energy: -52.330 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -51.756 flat angles P-C4'-P energy: -41.773 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -790.108392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.108392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.308392 (E_RNA) where: Base-Base interactions energy: -434.457 where: short stacking energy: -177.500 Base-Backbone interact. energy: -0.886 local terms energy: -217.965404 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -39.690 tors. eta vs tors. theta energy: -43.811 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -784.293044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.293044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.293044 (E_RNA) where: Base-Base interactions energy: -439.610 where: short stacking energy: -191.247 Base-Backbone interact. energy: 0.480 local terms energy: -210.162484 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -58.306 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -1079.107878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.107878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.907878 (E_RNA) where: Base-Base interactions energy: -614.283 where: short stacking energy: -276.469 Base-Backbone interact. energy: -1.255 local terms energy: -321.369684 where: bonds (distance) C4'-P energy: -59.594 bonds (distance) P-C4' energy: -60.384 flat angles C4'-P-C4' energy: -69.756 flat angles P-C4'-P energy: -43.759 tors. eta vs tors. theta energy: -87.877 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1064.468758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.468758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.068758 (E_RNA) where: Base-Base interactions energy: -619.847 where: short stacking energy: -272.176 Base-Backbone interact. energy: -1.630 local terms energy: -302.592312 where: bonds (distance) C4'-P energy: -54.836 bonds (distance) P-C4' energy: -55.546 flat angles C4'-P-C4' energy: -67.303 flat angles P-C4'-P energy: -42.543 tors. eta vs tors. theta energy: -82.364 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1033.641066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.641066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.441066 (E_RNA) where: Base-Base interactions energy: -607.082 where: short stacking energy: -268.617 Base-Backbone interact. energy: -1.173 local terms energy: -283.185702 where: bonds (distance) C4'-P energy: -51.131 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -65.514 flat angles P-C4'-P energy: -40.444 tors. eta vs tors. theta energy: -76.329 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -967.534764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.534764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.334764 (E_RNA) where: Base-Base interactions energy: -544.287 where: short stacking energy: -245.830 Base-Backbone interact. energy: -0.561 local terms energy: -280.486891 where: bonds (distance) C4'-P energy: -63.969 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -59.478 flat angles P-C4'-P energy: -43.091 tors. eta vs tors. theta energy: -71.898 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -913.042990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.042990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.442990 (E_RNA) where: Base-Base interactions energy: -519.326 where: short stacking energy: -222.151 Base-Backbone interact. energy: 2.593 local terms energy: -257.709896 where: bonds (distance) C4'-P energy: -50.468 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -55.698 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -68.918 Dist. restrs. and SS energy: -138.600 (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: 418 Temperature: 1.150000 Total energy: -840.121587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.121587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.121587 (E_RNA) where: Base-Base interactions energy: -461.092 where: short stacking energy: -193.771 Base-Backbone interact. energy: -1.525 local terms energy: -233.505046 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -66.116 Dist. restrs. and SS energy: -144.000 (S_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: 418 Temperature: 1.200000 Total energy: -807.423554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.423554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.223554 (E_RNA) where: Base-Base interactions energy: -428.932 where: short stacking energy: -179.415 Base-Backbone interact. energy: 0.055 local terms energy: -236.346481 where: bonds (distance) C4'-P energy: -51.862 bonds (distance) P-C4' energy: -50.745 flat angles C4'-P-C4' energy: -53.109 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -846.715074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.715074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.115074 (E_RNA) where: Base-Base interactions energy: -449.794 where: short stacking energy: -207.672 Base-Backbone interact. energy: -1.487 local terms energy: -256.834361 where: bonds (distance) C4'-P energy: -54.513 bonds (distance) P-C4' energy: -53.964 flat angles C4'-P-C4' energy: -57.402 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -64.352 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -799.553268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.553268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.353268 (E_RNA) where: Base-Base interactions energy: -445.235 where: short stacking energy: -174.795 Base-Backbone interact. energy: 2.048 local terms energy: -214.166517 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -48.693 flat angles C4'-P-C4' energy: -54.641 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -763.304915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.304915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.504915 (E_RNA) where: Base-Base interactions energy: -413.941 where: short stacking energy: -173.799 Base-Backbone interact. energy: 0.365 local terms energy: -212.929474 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -51.609 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1106.005197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.005197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.005197 (E_RNA) where: Base-Base interactions energy: -655.732 where: short stacking energy: -298.889 Base-Backbone interact. energy: -0.865 local terms energy: -305.408226 where: bonds (distance) C4'-P energy: -63.126 bonds (distance) P-C4' energy: -54.709 flat angles C4'-P-C4' energy: -62.279 flat angles P-C4'-P energy: -38.728 tors. eta vs tors. theta energy: -86.568 Dist. restrs. and SS energy: -144.000 (S_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: 419 Temperature: 0.950000 Total energy: -1083.324155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.324155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.124155 (E_RNA) where: Base-Base interactions energy: -642.336 where: short stacking energy: -274.288 Base-Backbone interact. energy: -1.701 local terms energy: -297.087538 where: bonds (distance) C4'-P energy: -57.901 bonds (distance) P-C4' energy: -53.124 flat angles C4'-P-C4' energy: -58.984 flat angles P-C4'-P energy: -43.750 tors. eta vs tors. theta energy: -83.328 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1028.654440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.654440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.654440 (E_RNA) where: Base-Base interactions energy: -609.053 where: short stacking energy: -253.771 Base-Backbone interact. energy: -0.502 local terms energy: -275.098962 where: bonds (distance) C4'-P energy: -53.258 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -59.712 flat angles P-C4'-P energy: -36.631 tors. eta vs tors. theta energy: -79.964 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1009.701878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.701878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.501878 (E_RNA) where: Base-Base interactions energy: -577.578 where: short stacking energy: -254.021 Base-Backbone interact. energy: 0.194 local terms energy: -290.118345 where: bonds (distance) C4'-P energy: -55.681 bonds (distance) P-C4' energy: -53.598 flat angles C4'-P-C4' energy: -68.354 flat angles P-C4'-P energy: -38.608 tors. eta vs tors. theta energy: -73.878 Dist. restrs. and SS energy: -142.200 (S_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: 419 Temperature: 1.100000 Total energy: -927.920829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.920829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.720829 (E_RNA) where: Base-Base interactions energy: -518.374 where: short stacking energy: -224.143 Base-Backbone interact. energy: -0.598 local terms energy: -266.748502 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -63.505 flat angles P-C4'-P energy: -39.962 tors. eta vs tors. theta energy: -61.977 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -825.308789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.308789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.908789 (E_RNA) where: Base-Base interactions energy: -436.035 where: short stacking energy: -197.972 Base-Backbone interact. energy: -0.772 local terms energy: -248.101120 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -58.109 flat angles C4'-P-C4' energy: -60.882 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -44.040 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -838.706415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.706415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.306415 (E_RNA) where: Base-Base interactions energy: -456.138 where: short stacking energy: -201.219 Base-Backbone interact. energy: -1.861 local terms energy: -240.307706 where: bonds (distance) C4'-P energy: -54.504 bonds (distance) P-C4' energy: -48.867 flat angles C4'-P-C4' energy: -57.176 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -814.492807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.492807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.292807 (E_RNA) where: Base-Base interactions energy: -433.864 where: short stacking energy: -198.842 Base-Backbone interact. energy: 0.033 local terms energy: -238.461949 where: bonds (distance) C4'-P energy: -41.884 bonds (distance) P-C4' energy: -57.137 flat angles C4'-P-C4' energy: -57.707 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -796.466223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.466223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.266223 (E_RNA) where: Base-Base interactions energy: -423.437 where: short stacking energy: -174.357 Base-Backbone interact. energy: 0.540 local terms energy: -231.369627 where: bonds (distance) C4'-P energy: -51.057 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -50.721 flat angles P-C4'-P energy: -38.345 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -699.571664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.571664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.571664 (E_RNA) where: Base-Base interactions energy: -351.360 where: short stacking energy: -142.930 Base-Backbone interact. energy: 2.192 local terms energy: -215.403599 where: bonds (distance) C4'-P energy: -49.723 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -48.562 flat angles P-C4'-P energy: -38.512 tors. eta vs tors. theta energy: -30.945 Dist. restrs. and SS energy: -135.000 (S_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: 420 Temperature: 0.900000 Total energy: -1088.062439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.062439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.862439 (E_RNA) where: Base-Base interactions energy: -630.679 where: short stacking energy: -282.270 Base-Backbone interact. energy: -1.062 local terms energy: -314.122305 where: bonds (distance) C4'-P energy: -50.768 bonds (distance) P-C4' energy: -58.212 flat angles C4'-P-C4' energy: -63.220 flat angles P-C4'-P energy: -54.396 tors. eta vs tors. theta energy: -87.525 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1073.971656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.971656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.971656 (E_RNA) where: Base-Base interactions energy: -642.207 where: short stacking energy: -300.922 Base-Backbone interact. energy: -0.091 local terms energy: -287.673448 where: bonds (distance) C4'-P energy: -49.519 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -58.801 flat angles P-C4'-P energy: -40.132 tors. eta vs tors. theta energy: -87.990 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1013.780885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.780885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.780885 (E_RNA) where: Base-Base interactions energy: -584.363 where: short stacking energy: -254.080 Base-Backbone interact. energy: -0.550 local terms energy: -284.867353 where: bonds (distance) C4'-P energy: -63.200 bonds (distance) P-C4' energy: -49.708 flat angles C4'-P-C4' energy: -60.226 flat angles P-C4'-P energy: -35.927 tors. eta vs tors. theta energy: -75.807 Dist. restrs. and SS energy: -144.000 (S_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: 420 Temperature: 1.050000 Total energy: -1025.032791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.032791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.632791 (E_RNA) where: Base-Base interactions energy: -600.983 where: short stacking energy: -264.717 Base-Backbone interact. energy: -0.843 local terms energy: -282.806439 where: bonds (distance) C4'-P energy: -53.697 bonds (distance) P-C4' energy: -51.411 flat angles C4'-P-C4' energy: -58.884 flat angles P-C4'-P energy: -39.541 tors. eta vs tors. theta energy: -79.274 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -930.160176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.160176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.160176 (E_RNA) where: Base-Base interactions energy: -504.439 where: short stacking energy: -210.130 Base-Backbone interact. energy: 1.123 local terms energy: -282.844322 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -63.551 flat angles C4'-P-C4' energy: -61.029 flat angles P-C4'-P energy: -45.579 tors. eta vs tors. theta energy: -67.476 Dist. restrs. and SS energy: -144.000 (S_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: 420 Temperature: 1.150000 Total energy: -879.315935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.315935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.915935 (E_RNA) where: Base-Base interactions energy: -478.364 where: short stacking energy: -213.312 Base-Backbone interact. energy: -1.525 local terms energy: -259.026304 where: bonds (distance) C4'-P energy: -61.775 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -59.536 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -52.828 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -871.470156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.470156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.470156 (E_RNA) where: Base-Base interactions energy: -495.225 where: short stacking energy: -217.490 Base-Backbone interact. energy: 0.280 local terms energy: -232.525003 where: bonds (distance) C4'-P energy: -44.056 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -58.392 Dist. restrs. and SS energy: -144.000 (S_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: 420 Temperature: 1.250000 Total energy: -817.830632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.830632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.630632 (E_RNA) where: Base-Base interactions energy: -447.532 where: short stacking energy: -193.140 Base-Backbone interact. energy: -0.223 local terms energy: -227.876024 where: bonds (distance) C4'-P energy: -52.972 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -51.200 flat angles P-C4'-P energy: -37.989 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -782.744264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.744264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.344264 (E_RNA) where: Base-Base interactions energy: -417.995 where: short stacking energy: -175.165 Base-Backbone interact. energy: -0.673 local terms energy: -223.676182 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -54.903 flat angles C4'-P-C4' energy: -53.546 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -759.942174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.942174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.342174 (E_RNA) where: Base-Base interactions energy: -420.241 where: short stacking energy: -170.121 Base-Backbone interact. energy: -0.777 local terms energy: -200.324239 where: bonds (distance) C4'-P energy: -52.188 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -31.773 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1099.377768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.377768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.377768 (E_RNA) where: Base-Base interactions energy: -648.495 where: short stacking energy: -271.122 Base-Backbone interact. energy: -1.103 local terms energy: -305.779638 where: bonds (distance) C4'-P energy: -55.273 bonds (distance) P-C4' energy: -64.602 flat angles C4'-P-C4' energy: -59.010 flat angles P-C4'-P energy: -45.186 tors. eta vs tors. theta energy: -81.709 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1055.732838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.732838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.532838 (E_RNA) where: Base-Base interactions energy: -609.580 where: short stacking energy: -273.371 Base-Backbone interact. energy: -1.676 local terms energy: -302.277088 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -56.117 flat angles C4'-P-C4' energy: -64.061 flat angles P-C4'-P energy: -42.805 tors. eta vs tors. theta energy: -87.485 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1016.362661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.362661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.162661 (E_RNA) where: Base-Base interactions energy: -594.178 where: short stacking energy: -256.364 Base-Backbone interact. energy: -0.550 local terms energy: -279.435475 where: bonds (distance) C4'-P energy: -60.860 bonds (distance) P-C4' energy: -48.556 flat angles C4'-P-C4' energy: -63.412 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -68.870 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1022.884060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.884060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.684060 (E_RNA) where: Base-Base interactions energy: -581.869 where: short stacking energy: -256.004 Base-Backbone interact. energy: -0.041 local terms energy: -298.773939 where: bonds (distance) C4'-P energy: -61.619 bonds (distance) P-C4' energy: -60.795 flat angles C4'-P-C4' energy: -59.109 flat angles P-C4'-P energy: -45.275 tors. eta vs tors. theta energy: -71.976 Dist. restrs. and SS energy: -142.200 (S_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: 421 Temperature: 1.100000 Total energy: -910.390660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.390660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.390660 (E_RNA) where: Base-Base interactions energy: -492.684 where: short stacking energy: -227.242 Base-Backbone interact. energy: -0.289 local terms energy: -273.417987 where: bonds (distance) C4'-P energy: -57.895 bonds (distance) P-C4' energy: -52.351 flat angles C4'-P-C4' energy: -63.131 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -66.712 Dist. restrs. and SS energy: -144.000 (S_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: 421 Temperature: 1.150000 Total energy: -890.391134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.391134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.991134 (E_RNA) where: Base-Base interactions energy: -505.694 where: short stacking energy: -220.669 Base-Backbone interact. energy: -1.704 local terms energy: -242.593098 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -55.420 flat angles C4'-P-C4' energy: -47.008 flat angles P-C4'-P energy: -40.637 tors. eta vs tors. theta energy: -54.466 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -860.331242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.331242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.531242 (E_RNA) where: Base-Base interactions energy: -474.161 where: short stacking energy: -207.631 Base-Backbone interact. energy: 0.334 local terms energy: -249.704388 where: bonds (distance) C4'-P energy: -53.684 bonds (distance) P-C4' energy: -49.008 flat angles C4'-P-C4' energy: -53.974 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -60.939 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -794.126319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.126319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.926319 (E_RNA) where: Base-Base interactions energy: -419.741 where: short stacking energy: -175.408 Base-Backbone interact. energy: -1.195 local terms energy: -230.990544 where: bonds (distance) C4'-P energy: -48.019 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -57.039 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -787.668327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.668327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.868327 (E_RNA) where: Base-Base interactions energy: -431.207 where: short stacking energy: -180.271 Base-Backbone interact. energy: 0.975 local terms energy: -220.636555 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -56.526 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -751.847816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.847816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.247816 (E_RNA) where: Base-Base interactions energy: -393.426 where: short stacking energy: -165.900 Base-Backbone interact. energy: 2.230 local terms energy: -222.051652 where: bonds (distance) C4'-P energy: -51.247 bonds (distance) P-C4' energy: -55.087 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -41.047 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1110.339127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.339127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.339127 (E_RNA) where: Base-Base interactions energy: -651.732 where: short stacking energy: -269.202 Base-Backbone interact. energy: -0.896 local terms energy: -313.710520 where: bonds (distance) C4'-P energy: -61.384 bonds (distance) P-C4' energy: -63.118 flat angles C4'-P-C4' energy: -58.512 flat angles P-C4'-P energy: -47.569 tors. eta vs tors. theta energy: -83.127 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -1047.564642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.564642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.364642 (E_RNA) where: Base-Base interactions energy: -607.929 where: short stacking energy: -270.093 Base-Backbone interact. energy: 0.249 local terms energy: -297.684633 where: bonds (distance) C4'-P energy: -57.410 bonds (distance) P-C4' energy: -56.504 flat angles C4'-P-C4' energy: -55.709 flat angles P-C4'-P energy: -42.560 tors. eta vs tors. theta energy: -85.502 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1048.631217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.631217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.631217 (E_RNA) where: Base-Base interactions energy: -618.490 where: short stacking energy: -269.472 Base-Backbone interact. energy: -0.917 local terms energy: -285.224286 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -63.981 flat angles C4'-P-C4' energy: -59.827 flat angles P-C4'-P energy: -40.074 tors. eta vs tors. theta energy: -72.737 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -996.122548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.122548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.922548 (E_RNA) where: Base-Base interactions energy: -565.849 where: short stacking energy: -263.537 Base-Backbone interact. energy: 0.102 local terms energy: -288.175260 where: bonds (distance) C4'-P energy: -52.798 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -61.710 flat angles P-C4'-P energy: -43.516 tors. eta vs tors. theta energy: -81.538 Dist. restrs. and SS energy: -142.200 (S_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: -932.628496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.628496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.628496 (E_RNA) where: Base-Base interactions energy: -510.821 where: short stacking energy: -236.943 Base-Backbone interact. energy: -0.717 local terms energy: -277.090215 where: bonds (distance) C4'-P energy: -56.731 bonds (distance) P-C4' energy: -55.377 flat angles C4'-P-C4' energy: -63.298 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -67.492 Dist. restrs. and SS energy: -144.000 (S_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: -911.709156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.709156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.709156 (E_RNA) where: Base-Base interactions energy: -522.438 where: short stacking energy: -225.172 Base-Backbone interact. energy: 0.455 local terms energy: -245.725781 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -59.886 flat angles P-C4'-P energy: -39.838 tors. eta vs tors. theta energy: -66.361 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -817.511236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.511236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.311236 (E_RNA) where: Base-Base interactions energy: -469.965 where: short stacking energy: -215.087 Base-Backbone interact. energy: -0.918 local terms energy: -213.427905 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -55.861 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -52.075 Dist. restrs. and SS energy: -133.200 (S_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: 422 Temperature: 1.250000 Total energy: -797.443658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.443658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.043658 (E_RNA) where: Base-Base interactions energy: -438.397 where: short stacking energy: -192.039 Base-Backbone interact. energy: 0.730 local terms energy: -219.376409 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -37.618 flat angles C4'-P-C4' energy: -58.739 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -53.427 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -771.275775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.275775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.075775 (E_RNA) where: Base-Base interactions energy: -410.721 where: short stacking energy: -167.202 Base-Backbone interact. energy: -1.254 local terms energy: -217.101471 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -50.918 flat angles C4'-P-C4' energy: -54.945 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -739.402739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.402739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.802739 (E_RNA) where: Base-Base interactions energy: -401.484 where: short stacking energy: -170.008 Base-Backbone interact. energy: 0.072 local terms energy: -199.390358 where: bonds (distance) C4'-P energy: -51.282 bonds (distance) P-C4' energy: -55.387 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1095.458761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.458761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.458761 (E_RNA) where: Base-Base interactions energy: -643.945 where: short stacking energy: -267.306 Base-Backbone interact. energy: 2.659 local terms energy: -310.173237 where: bonds (distance) C4'-P energy: -59.294 bonds (distance) P-C4' energy: -62.891 flat angles C4'-P-C4' energy: -58.585 flat angles P-C4'-P energy: -46.278 tors. eta vs tors. theta energy: -83.124 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -1051.209952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.209952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.009952 (E_RNA) where: Base-Base interactions energy: -610.229 where: short stacking energy: -279.945 Base-Backbone interact. energy: -0.170 local terms energy: -298.611083 where: bonds (distance) C4'-P energy: -53.301 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -66.053 flat angles P-C4'-P energy: -40.023 tors. eta vs tors. theta energy: -87.455 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1045.258309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.258309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.058309 (E_RNA) where: Base-Base interactions energy: -629.811 where: short stacking energy: -263.507 Base-Backbone interact. energy: 0.160 local terms energy: -273.407598 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -49.104 flat angles C4'-P-C4' energy: -60.885 flat angles P-C4'-P energy: -39.817 tors. eta vs tors. theta energy: -77.876 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -983.800799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.800799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.600799 (E_RNA) where: Base-Base interactions energy: -557.207 where: short stacking energy: -261.270 Base-Backbone interact. energy: -0.295 local terms energy: -284.099034 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -59.074 flat angles C4'-P-C4' energy: -65.177 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -79.369 Dist. restrs. and SS energy: -142.200 (S_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: 423 Temperature: 1.100000 Total energy: -897.339191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.339191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.939191 (E_RNA) where: Base-Base interactions energy: -497.881 where: short stacking energy: -223.225 Base-Backbone interact. energy: -0.401 local terms energy: -258.656860 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -60.374 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -65.726 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -899.736858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.736858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.136858 (E_RNA) where: Base-Base interactions energy: -500.986 where: short stacking energy: -218.205 Base-Backbone interact. energy: 0.038 local terms energy: -260.188207 where: bonds (distance) C4'-P energy: -48.840 bonds (distance) P-C4' energy: -53.616 flat angles C4'-P-C4' energy: -52.397 flat angles P-C4'-P energy: -44.977 tors. eta vs tors. theta energy: -60.358 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -818.705555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.705555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.305555 (E_RNA) where: Base-Base interactions energy: -448.737 where: short stacking energy: -187.890 Base-Backbone interact. energy: -0.705 local terms energy: -228.864296 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -51.377 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: -140.400 (S_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: 423 Temperature: 1.250000 Total energy: -817.811152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.811152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.811152 (E_RNA) where: Base-Base interactions energy: -448.478 where: short stacking energy: -192.472 Base-Backbone interact. energy: -0.779 local terms energy: -224.553239 where: bonds (distance) C4'-P energy: -48.910 bonds (distance) P-C4' energy: -53.331 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -53.740 Dist. restrs. and SS energy: -144.000 (S_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: 423 Temperature: 1.300000 Total energy: -771.897517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.897517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.097517 (E_RNA) where: Base-Base interactions energy: -423.642 where: short stacking energy: -197.596 Base-Backbone interact. energy: -1.307 local terms energy: -210.148035 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -52.722 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -768.619577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.619577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.219577 (E_RNA) where: Base-Base interactions energy: -427.389 where: short stacking energy: -181.658 Base-Backbone interact. energy: -0.502 local terms energy: -200.328717 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1096.895601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.895601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.895601 (E_RNA) where: Base-Base interactions energy: -645.083 where: short stacking energy: -296.065 Base-Backbone interact. energy: -0.366 local terms energy: -307.446049 where: bonds (distance) C4'-P energy: -52.746 bonds (distance) P-C4' energy: -54.781 flat angles C4'-P-C4' energy: -68.271 flat angles P-C4'-P energy: -43.370 tors. eta vs tors. theta energy: -88.279 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1057.405094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.405094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.205094 (E_RNA) where: Base-Base interactions energy: -628.667 where: short stacking energy: -284.241 Base-Backbone interact. energy: 1.016 local terms energy: -287.553175 where: bonds (distance) C4'-P energy: -54.341 bonds (distance) P-C4' energy: -61.781 flat angles C4'-P-C4' energy: -59.669 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -81.464 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -992.062993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.062993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.662993 (E_RNA) where: Base-Base interactions energy: -550.319 where: short stacking energy: -271.917 Base-Backbone interact. energy: -0.931 local terms energy: -300.412567 where: bonds (distance) C4'-P energy: -60.475 bonds (distance) P-C4' energy: -53.308 flat angles C4'-P-C4' energy: -62.609 flat angles P-C4'-P energy: -48.087 tors. eta vs tors. theta energy: -75.933 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1016.077689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.077689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.077689 (E_RNA) where: Base-Base interactions energy: -608.302 where: short stacking energy: -246.571 Base-Backbone interact. energy: 0.835 local terms energy: -264.610494 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -53.660 flat angles C4'-P-C4' energy: -58.417 flat angles P-C4'-P energy: -40.352 tors. eta vs tors. theta energy: -65.300 Dist. restrs. and SS energy: -144.000 (S_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: 424 Temperature: 1.100000 Total energy: -927.636914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.636914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.636914 (E_RNA) where: Base-Base interactions energy: -521.738 where: short stacking energy: -234.875 Base-Backbone interact. energy: 1.175 local terms energy: -263.073978 where: bonds (distance) C4'-P energy: -51.763 bonds (distance) P-C4' energy: -58.208 flat angles C4'-P-C4' energy: -62.251 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -58.660 Dist. restrs. and SS energy: -144.000 (S_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: 424 Temperature: 1.150000 Total energy: -903.670920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.670920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.470920 (E_RNA) where: Base-Base interactions energy: -495.822 where: short stacking energy: -216.575 Base-Backbone interact. energy: 1.790 local terms energy: -267.438986 where: bonds (distance) C4'-P energy: -52.254 bonds (distance) P-C4' energy: -54.923 flat angles C4'-P-C4' energy: -60.061 flat angles P-C4'-P energy: -36.560 tors. eta vs tors. theta energy: -63.641 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -855.638215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.638215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.438215 (E_RNA) where: Base-Base interactions energy: -483.426 where: short stacking energy: -195.510 Base-Backbone interact. energy: -0.272 local terms energy: -229.740005 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -36.446 tors. eta vs tors. theta energy: -54.010 Dist. restrs. and SS energy: -142.200 (S_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: 424 Temperature: 1.250000 Total energy: -802.216705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.216705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.616705 (E_RNA) where: Base-Base interactions energy: -448.377 where: short stacking energy: -200.564 Base-Backbone interact. energy: 3.380 local terms energy: -218.619515 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -52.574 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -53.581 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -792.782667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.782667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.782667 (E_RNA) where: Base-Base interactions energy: -419.929 where: short stacking energy: -193.685 Base-Backbone interact. energy: -0.832 local terms energy: -228.021461 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -55.882 flat angles C4'-P-C4' energy: -47.659 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -750.046362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.046362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.846362 (E_RNA) where: Base-Base interactions energy: -391.905 where: short stacking energy: -171.902 Base-Backbone interact. energy: -0.676 local terms energy: -215.265561 where: bonds (distance) C4'-P energy: -50.625 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -49.717 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1084.067709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.067709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.067709 (E_RNA) where: Base-Base interactions energy: -634.926 where: short stacking energy: -283.965 Base-Backbone interact. energy: -1.100 local terms energy: -304.041652 where: bonds (distance) C4'-P energy: -53.288 bonds (distance) P-C4' energy: -59.673 flat angles C4'-P-C4' energy: -58.571 flat angles P-C4'-P energy: -48.653 tors. eta vs tors. theta energy: -83.856 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1069.558305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.558305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.958305 (E_RNA) where: Base-Base interactions energy: -611.041 where: short stacking energy: -269.473 Base-Backbone interact. energy: -0.599 local terms energy: -319.318634 where: bonds (distance) C4'-P energy: -59.701 bonds (distance) P-C4' energy: -63.002 flat angles C4'-P-C4' energy: -73.430 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -86.552 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -998.673505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.673505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.673505 (E_RNA) where: Base-Base interactions energy: -567.256 where: short stacking energy: -257.106 Base-Backbone interact. energy: -0.849 local terms energy: -286.568442 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -53.442 flat angles C4'-P-C4' energy: -65.394 flat angles P-C4'-P energy: -48.424 tors. eta vs tors. theta energy: -71.869 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1006.067623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.067623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.667623 (E_RNA) where: Base-Base interactions energy: -596.226 where: short stacking energy: -257.084 Base-Backbone interact. energy: 0.628 local terms energy: -270.069500 where: bonds (distance) C4'-P energy: -52.910 bonds (distance) P-C4' energy: -55.533 flat angles C4'-P-C4' energy: -56.204 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -73.646 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -927.120955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.120955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.720955 (E_RNA) where: Base-Base interactions energy: -518.418 where: short stacking energy: -231.909 Base-Backbone interact. energy: -1.069 local terms energy: -267.233674 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -58.798 flat angles C4'-P-C4' energy: -56.594 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -66.514 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -890.561386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.561386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.161386 (E_RNA) where: Base-Base interactions energy: -503.805 where: short stacking energy: -233.352 Base-Backbone interact. energy: -0.531 local terms energy: -245.826049 where: bonds (distance) C4'-P energy: -48.799 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -60.710 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -57.441 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -839.799881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.799881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.199881 (E_RNA) where: Base-Base interactions energy: -471.856 where: short stacking energy: -180.391 Base-Backbone interact. energy: -1.227 local terms energy: -228.116667 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -57.364 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: -138.600 (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: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -813.285942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.285942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.285942 (E_RNA) where: Base-Base interactions energy: -437.567 where: short stacking energy: -183.530 Base-Backbone interact. energy: -0.829 local terms energy: -230.889851 where: bonds (distance) C4'-P energy: -55.652 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -37.360 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: -144.000 (S_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: 425 Temperature: 1.300000 Total energy: -775.560235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.560235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.160235 (E_RNA) where: Base-Base interactions energy: -407.470 where: short stacking energy: -163.037 Base-Backbone interact. energy: -2.243 local terms energy: -225.447258 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -35.192 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -751.881591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.881591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.481591 (E_RNA) where: Base-Base interactions energy: -410.569 where: short stacking energy: -168.735 Base-Backbone interact. energy: 0.053 local terms energy: -200.965422 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -56.415 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1089.325277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.325277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.125277 (E_RNA) where: Base-Base interactions energy: -623.666 where: short stacking energy: -282.999 Base-Backbone interact. energy: -0.741 local terms energy: -322.718371 where: bonds (distance) C4'-P energy: -60.218 bonds (distance) P-C4' energy: -61.546 flat angles C4'-P-C4' energy: -67.443 flat angles P-C4'-P energy: -43.486 tors. eta vs tors. theta energy: -90.026 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1049.859110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.859110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.659110 (E_RNA) where: Base-Base interactions energy: -604.877 where: short stacking energy: -265.655 Base-Backbone interact. energy: -2.720 local terms energy: -300.062322 where: bonds (distance) C4'-P energy: -52.365 bonds (distance) P-C4' energy: -63.557 flat angles C4'-P-C4' energy: -62.499 flat angles P-C4'-P energy: -39.111 tors. eta vs tors. theta energy: -82.530 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1008.321227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.321227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.121227 (E_RNA) where: Base-Base interactions energy: -582.260 where: short stacking energy: -262.808 Base-Backbone interact. energy: -0.658 local terms energy: -283.203543 where: bonds (distance) C4'-P energy: -55.188 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -62.152 flat angles P-C4'-P energy: -41.381 tors. eta vs tors. theta energy: -78.140 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -959.211325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.211325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.011325 (E_RNA) where: Base-Base interactions energy: -532.038 where: short stacking energy: -235.128 Base-Backbone interact. energy: -0.994 local terms energy: -283.979078 where: bonds (distance) C4'-P energy: -52.964 bonds (distance) P-C4' energy: -64.367 flat angles C4'-P-C4' energy: -58.534 flat angles P-C4'-P energy: -38.526 tors. eta vs tors. theta energy: -69.587 Dist. restrs. and SS energy: -142.200 (S_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: 426 Temperature: 1.100000 Total energy: -893.709949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.709949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.309949 (E_RNA) where: Base-Base interactions energy: -503.754 where: short stacking energy: -201.005 Base-Backbone interact. energy: -0.441 local terms energy: -249.115688 where: bonds (distance) C4'-P energy: -57.695 bonds (distance) P-C4' energy: -50.636 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -59.889 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -895.551962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.551962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.351962 (E_RNA) where: Base-Base interactions energy: -505.003 where: short stacking energy: -213.749 Base-Backbone interact. energy: -0.902 local terms energy: -247.446956 where: bonds (distance) C4'-P energy: -49.554 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -53.353 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -61.396 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -832.425917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.425917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.625917 (E_RNA) where: Base-Base interactions energy: -466.513 where: short stacking energy: -202.229 Base-Backbone interact. energy: 0.183 local terms energy: -229.296191 where: bonds (distance) C4'-P energy: -50.651 bonds (distance) P-C4' energy: -40.620 flat angles C4'-P-C4' energy: -58.904 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -795.992722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.992722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.792722 (E_RNA) where: Base-Base interactions energy: -434.312 where: short stacking energy: -190.719 Base-Backbone interact. energy: 0.343 local terms energy: -219.823772 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -54.162 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -762.524537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.524537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.124537 (E_RNA) where: Base-Base interactions energy: -413.586 where: short stacking energy: -175.020 Base-Backbone interact. energy: -1.208 local terms energy: -207.329843 where: bonds (distance) C4'-P energy: -49.464 bonds (distance) P-C4' energy: -54.745 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: -140.400 (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: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -746.101690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.101690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.701690 (E_RNA) where: Base-Base interactions energy: -386.175 where: short stacking energy: -157.747 Base-Backbone interact. energy: -2.665 local terms energy: -216.861581 where: bonds (distance) C4'-P energy: -55.871 bonds (distance) P-C4' energy: -49.910 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -34.650 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1090.369183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.369183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.369183 (E_RNA) where: Base-Base interactions energy: -626.459 where: short stacking energy: -281.844 Base-Backbone interact. energy: -0.721 local terms energy: -319.189670 where: bonds (distance) C4'-P energy: -59.246 bonds (distance) P-C4' energy: -60.071 flat angles C4'-P-C4' energy: -62.192 flat angles P-C4'-P energy: -44.503 tors. eta vs tors. theta energy: -93.177 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1051.004066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.004066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.604066 (E_RNA) where: Base-Base interactions energy: -614.260 where: short stacking energy: -273.221 Base-Backbone interact. energy: -2.610 local terms energy: -293.734649 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -58.031 flat angles C4'-P-C4' energy: -62.904 flat angles P-C4'-P energy: -42.944 tors. eta vs tors. theta energy: -85.232 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1015.931379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.931379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.531379 (E_RNA) where: Base-Base interactions energy: -599.414 where: short stacking energy: -252.988 Base-Backbone interact. energy: -1.929 local terms energy: -274.188786 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -51.576 flat angles C4'-P-C4' energy: -70.323 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -74.927 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -964.515299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.515299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.515299 (E_RNA) where: Base-Base interactions energy: -542.493 where: short stacking energy: -250.416 Base-Backbone interact. energy: -0.796 local terms energy: -277.225681 where: bonds (distance) C4'-P energy: -54.775 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -52.499 flat angles P-C4'-P energy: -39.001 tors. eta vs tors. theta energy: -80.745 Dist. restrs. and SS energy: -144.000 (S_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: 427 Temperature: 1.100000 Total energy: -920.825110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.825110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.425110 (E_RNA) where: Base-Base interactions energy: -511.682 where: short stacking energy: -217.869 Base-Backbone interact. energy: -0.314 local terms energy: -268.429294 where: bonds (distance) C4'-P energy: -56.208 bonds (distance) P-C4' energy: -59.817 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -64.544 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -879.673684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.673684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.273684 (E_RNA) where: Base-Base interactions energy: -497.715 where: short stacking energy: -210.360 Base-Backbone interact. energy: -0.512 local terms energy: -241.046511 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -59.770 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -63.599 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -884.446176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.446176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.246176 (E_RNA) where: Base-Base interactions energy: -490.217 where: short stacking energy: -211.910 Base-Backbone interact. energy: 3.428 local terms energy: -255.456869 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -57.362 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -42.248 tors. eta vs tors. theta energy: -58.674 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -852.411538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.411538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.811538 (E_RNA) where: Base-Base interactions energy: -481.486 where: short stacking energy: -208.643 Base-Backbone interact. energy: 0.486 local terms energy: -232.811068 where: bonds (distance) C4'-P energy: -43.307 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -53.883 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -773.384314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.384314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.384314 (E_RNA) where: Base-Base interactions energy: -412.404 where: short stacking energy: -179.307 Base-Backbone interact. energy: -1.620 local terms energy: -224.360382 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -38.908 tors. eta vs tors. theta energy: -43.392 Dist. restrs. and SS energy: -135.000 (S_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: 427 Temperature: 1.350000 Total energy: -735.465502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.465502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.065502 (E_RNA) where: Base-Base interactions energy: -379.683 where: short stacking energy: -150.621 Base-Backbone interact. energy: -0.357 local terms energy: -215.025823 where: bonds (distance) C4'-P energy: -49.612 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -41.705 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1089.938645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.938645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.938645 (E_RNA) where: Base-Base interactions energy: -632.286 where: short stacking energy: -286.311 Base-Backbone interact. energy: -0.632 local terms energy: -313.021030 where: bonds (distance) C4'-P energy: -55.777 bonds (distance) P-C4' energy: -55.480 flat angles C4'-P-C4' energy: -64.496 flat angles P-C4'-P energy: -44.095 tors. eta vs tors. theta energy: -93.173 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1051.038352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.038352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.038352 (E_RNA) where: Base-Base interactions energy: -611.320 where: short stacking energy: -273.841 Base-Backbone interact. energy: -0.818 local terms energy: -294.899562 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -58.985 flat angles C4'-P-C4' energy: -68.529 flat angles P-C4'-P energy: -41.845 tors. eta vs tors. theta energy: -77.657 Dist. restrs. and SS energy: -144.000 (S_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: 428 Temperature: 1.000000 Total energy: -1027.218644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.218644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.018644 (E_RNA) where: Base-Base interactions energy: -594.219 where: short stacking energy: -263.318 Base-Backbone interact. energy: -0.463 local terms energy: -290.336141 where: bonds (distance) C4'-P energy: -58.786 bonds (distance) P-C4' energy: -52.094 flat angles C4'-P-C4' energy: -59.263 flat angles P-C4'-P energy: -44.677 tors. eta vs tors. theta energy: -75.517 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -974.854626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.854626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.654626 (E_RNA) where: Base-Base interactions energy: -551.119 where: short stacking energy: -258.115 Base-Backbone interact. energy: 2.594 local terms energy: -284.129421 where: bonds (distance) C4'-P energy: -60.288 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -56.220 flat angles P-C4'-P energy: -40.665 tors. eta vs tors. theta energy: -79.289 Dist. restrs. and SS energy: -142.200 (S_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: -917.728790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.728790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.728790 (E_RNA) where: Base-Base interactions energy: -503.593 where: short stacking energy: -222.154 Base-Backbone interact. energy: -2.320 local terms energy: -267.816165 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -60.169 flat angles C4'-P-C4' energy: -55.277 flat angles P-C4'-P energy: -44.233 tors. eta vs tors. theta energy: -71.301 Dist. restrs. and SS energy: -144.000 (S_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: 428 Temperature: 1.150000 Total energy: -920.850308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.850308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.650308 (E_RNA) where: Base-Base interactions energy: -517.759 where: short stacking energy: -227.137 Base-Backbone interact. energy: -0.374 local terms energy: -260.517345 where: bonds (distance) C4'-P energy: -57.381 bonds (distance) P-C4' energy: -55.621 flat angles C4'-P-C4' energy: -55.519 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -59.908 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -840.278918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.278918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.478918 (E_RNA) where: Base-Base interactions energy: -465.239 where: short stacking energy: -187.154 Base-Backbone interact. energy: -0.667 local terms energy: -237.572669 where: bonds (distance) C4'-P energy: -56.665 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -51.243 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -44.508 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -822.616906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.616906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.616906 (E_RNA) where: Base-Base interactions energy: -435.871 where: short stacking energy: -200.644 Base-Backbone interact. energy: -0.311 local terms energy: -242.434963 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -54.084 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -67.630 Dist. restrs. and SS energy: -144.000 (S_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: 428 Temperature: 1.300000 Total energy: -766.669832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.669832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.069832 (E_RNA) where: Base-Base interactions energy: -406.992 where: short stacking energy: -157.034 Base-Backbone interact. energy: -0.164 local terms energy: -220.913032 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -51.626 flat angles C4'-P-C4' energy: -57.464 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -765.969647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.969647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.569647 (E_RNA) where: Base-Base interactions energy: -410.748 where: short stacking energy: -182.948 Base-Backbone interact. energy: -1.320 local terms energy: -213.501738 where: bonds (distance) C4'-P energy: -48.239 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -46.999 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1096.975624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.975624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.975624 (E_RNA) where: Base-Base interactions energy: -642.517 where: short stacking energy: -288.822 Base-Backbone interact. energy: -0.870 local terms energy: -309.589440 where: bonds (distance) C4'-P energy: -56.010 bonds (distance) P-C4' energy: -59.750 flat angles C4'-P-C4' energy: -60.724 flat angles P-C4'-P energy: -44.240 tors. eta vs tors. theta energy: -88.865 Dist. restrs. and SS energy: -144.000 (S_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: 429 Temperature: 0.950000 Total energy: -1043.606646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.606646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.406646 (E_RNA) where: Base-Base interactions energy: -613.706 where: short stacking energy: -263.515 Base-Backbone interact. energy: -0.026 local terms energy: -287.674088 where: bonds (distance) C4'-P energy: -56.436 bonds (distance) P-C4' energy: -52.742 flat angles C4'-P-C4' energy: -58.429 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -84.237 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1030.685019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.685019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.085019 (E_RNA) where: Base-Base interactions energy: -608.813 where: short stacking energy: -256.683 Base-Backbone interact. energy: -0.895 local terms energy: -282.376479 where: bonds (distance) C4'-P energy: -57.234 bonds (distance) P-C4' energy: -57.202 flat angles C4'-P-C4' energy: -57.736 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -73.717 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -951.944138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.944138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.944138 (E_RNA) where: Base-Base interactions energy: -535.307 where: short stacking energy: -239.909 Base-Backbone interact. energy: -0.652 local terms energy: -271.984554 where: bonds (distance) C4'-P energy: -51.605 bonds (distance) P-C4' energy: -55.331 flat angles C4'-P-C4' energy: -47.357 flat angles P-C4'-P energy: -45.093 tors. eta vs tors. theta energy: -72.599 Dist. restrs. and SS energy: -144.000 (S_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: -933.217904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.217904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.017904 (E_RNA) where: Base-Base interactions energy: -515.443 where: short stacking energy: -236.043 Base-Backbone interact. energy: -1.045 local terms energy: -274.529341 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -51.954 flat angles C4'-P-C4' energy: -64.696 flat angles P-C4'-P energy: -38.592 tors. eta vs tors. theta energy: -68.973 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -901.156853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.156853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.756853 (E_RNA) where: Base-Base interactions energy: -499.398 where: short stacking energy: -240.528 Base-Backbone interact. energy: 0.360 local terms energy: -261.719140 where: bonds (distance) C4'-P energy: -56.644 bonds (distance) P-C4' energy: -55.413 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -66.332 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -776.183491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.183491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.983491 (E_RNA) where: Base-Base interactions energy: -424.330 where: short stacking energy: -186.948 Base-Backbone interact. energy: 3.974 local terms energy: -213.627673 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -55.087 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -43.896 Dist. restrs. and SS energy: -142.200 (S_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: 429 Temperature: 1.250000 Total energy: -802.359963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.359963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.359963 (E_RNA) where: Base-Base interactions energy: -435.096 where: short stacking energy: -174.875 Base-Backbone interact. energy: -0.702 local terms energy: -222.561894 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -45.873 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -41.678 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: -144.000 (S_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: 429 Temperature: 1.300000 Total energy: -795.523800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.523800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.723800 (E_RNA) where: Base-Base interactions energy: -418.807 where: short stacking energy: -194.370 Base-Backbone interact. energy: -1.505 local terms energy: -238.411984 where: bonds (distance) C4'-P energy: -51.406 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -56.761 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -752.308732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.308732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.508732 (E_RNA) where: Base-Base interactions energy: -401.150 where: short stacking energy: -174.933 Base-Backbone interact. energy: 2.030 local terms energy: -216.388334 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -53.655 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1092.531137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.531137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.131137 (E_RNA) where: Base-Base interactions energy: -645.861 where: short stacking energy: -284.071 Base-Backbone interact. energy: -0.193 local terms energy: -306.077632 where: bonds (distance) C4'-P energy: -50.314 bonds (distance) P-C4' energy: -56.197 flat angles C4'-P-C4' energy: -61.602 flat angles P-C4'-P energy: -48.429 tors. eta vs tors. theta energy: -89.536 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1061.585993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.585993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.385993 (E_RNA) where: Base-Base interactions energy: -630.886 where: short stacking energy: -282.938 Base-Backbone interact. energy: 0.078 local terms energy: -288.578323 where: bonds (distance) C4'-P energy: -49.589 bonds (distance) P-C4' energy: -57.620 flat angles C4'-P-C4' energy: -64.686 flat angles P-C4'-P energy: -40.548 tors. eta vs tors. theta energy: -76.135 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1020.268131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.268131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.268131 (E_RNA) where: Base-Base interactions energy: -602.025 where: short stacking energy: -264.990 Base-Backbone interact. energy: -0.914 local terms energy: -273.328273 where: bonds (distance) C4'-P energy: -56.320 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -63.786 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -70.570 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -971.032914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.032914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.032914 (E_RNA) where: Base-Base interactions energy: -537.674 where: short stacking energy: -244.389 Base-Backbone interact. energy: 0.557 local terms energy: -289.916329 where: bonds (distance) C4'-P energy: -55.537 bonds (distance) P-C4' energy: -55.421 flat angles C4'-P-C4' energy: -64.890 flat angles P-C4'-P energy: -42.986 tors. eta vs tors. theta energy: -71.083 Dist. restrs. and SS energy: -144.000 (S_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: 430 Temperature: 1.100000 Total energy: -899.521428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.521428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.321428 (E_RNA) where: Base-Base interactions energy: -510.493 where: short stacking energy: -231.443 Base-Backbone interact. energy: -0.553 local terms energy: -246.275402 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -53.232 flat angles C4'-P-C4' energy: -51.078 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -61.246 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -876.904416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.904416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.504416 (E_RNA) where: Base-Base interactions energy: -478.829 where: short stacking energy: -203.719 Base-Backbone interact. energy: -0.905 local terms energy: -256.770141 where: bonds (distance) C4'-P energy: -51.952 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -58.605 flat angles P-C4'-P energy: -39.737 tors. eta vs tors. theta energy: -60.420 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -835.505131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.505131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.105131 (E_RNA) where: Base-Base interactions energy: -458.664 where: short stacking energy: -215.549 Base-Backbone interact. energy: 0.043 local terms energy: -236.483707 where: bonds (distance) C4'-P energy: -48.587 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -58.950 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -774.597751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.597751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.197751 (E_RNA) where: Base-Base interactions energy: -422.629 where: short stacking energy: -178.977 Base-Backbone interact. energy: -1.365 local terms energy: -210.203185 where: bonds (distance) C4'-P energy: -47.697 bonds (distance) P-C4' energy: -52.928 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -759.833951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.833951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.833951 (E_RNA) where: Base-Base interactions energy: -405.727 where: short stacking energy: -169.700 Base-Backbone interact. energy: -0.778 local terms energy: -209.328492 where: bonds (distance) C4'-P energy: -48.647 bonds (distance) P-C4' energy: -53.365 flat angles C4'-P-C4' energy: -58.162 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -26.704 Dist. restrs. and SS energy: -144.000 (S_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: 430 Temperature: 1.350000 Total energy: -773.673349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.673349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.073349 (E_RNA) where: Base-Base interactions energy: -423.547 where: short stacking energy: -175.426 Base-Backbone interact. energy: -0.541 local terms energy: -210.984842 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -55.502 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -42.608 tors. eta vs tors. theta energy: -38.184 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1094.354655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.354655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.154655 (E_RNA) where: Base-Base interactions energy: -631.028 where: short stacking energy: -283.859 Base-Backbone interact. energy: -1.888 local terms energy: -319.238864 where: bonds (distance) C4'-P energy: -59.555 bonds (distance) P-C4' energy: -55.752 flat angles C4'-P-C4' energy: -69.187 flat angles P-C4'-P energy: -43.012 tors. eta vs tors. theta energy: -91.732 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1040.918449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.918449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.718449 (E_RNA) where: Base-Base interactions energy: -599.338 where: short stacking energy: -265.632 Base-Backbone interact. energy: -1.331 local terms energy: -298.049609 where: bonds (distance) C4'-P energy: -64.149 bonds (distance) P-C4' energy: -52.469 flat angles C4'-P-C4' energy: -63.613 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -78.018 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1042.141608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.141608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.141608 (E_RNA) where: Base-Base interactions energy: -607.394 where: short stacking energy: -255.793 Base-Backbone interact. energy: -1.195 local terms energy: -289.553062 where: bonds (distance) C4'-P energy: -59.932 bonds (distance) P-C4' energy: -53.085 flat angles C4'-P-C4' energy: -58.423 flat angles P-C4'-P energy: -40.727 tors. eta vs tors. theta energy: -77.388 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -972.336138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.336138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.936138 (E_RNA) where: Base-Base interactions energy: -553.588 where: short stacking energy: -255.842 Base-Backbone interact. energy: 0.471 local terms energy: -278.819354 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -57.686 flat angles C4'-P-C4' energy: -57.004 flat angles P-C4'-P energy: -40.383 tors. eta vs tors. theta energy: -77.294 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -917.288839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.288839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.688839 (E_RNA) where: Base-Base interactions energy: -523.412 where: short stacking energy: -225.848 Base-Backbone interact. energy: 0.956 local terms energy: -256.232768 where: bonds (distance) C4'-P energy: -60.865 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -58.288 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -66.557 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -869.750679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.750679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.150679 (E_RNA) where: Base-Base interactions energy: -482.205 where: short stacking energy: -196.782 Base-Backbone interact. energy: -0.610 local terms energy: -248.335963 where: bonds (distance) C4'-P energy: -55.565 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -58.129 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -51.945 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -799.690991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.690991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.290991 (E_RNA) where: Base-Base interactions energy: -420.397 where: short stacking energy: -169.506 Base-Backbone interact. energy: 3.525 local terms energy: -242.418886 where: bonds (distance) C4'-P energy: -48.630 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -57.262 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -52.323 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -814.889765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.889765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.489765 (E_RNA) where: Base-Base interactions energy: -444.133 where: short stacking energy: -202.019 Base-Backbone interact. energy: 3.108 local terms energy: -233.464866 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -63.268 flat angles C4'-P-C4' energy: -55.006 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -766.293991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.293991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.893991 (E_RNA) where: Base-Base interactions energy: -404.548 where: short stacking energy: -162.030 Base-Backbone interact. energy: -0.485 local terms energy: -220.860751 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -53.237 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: -140.400 (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: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -757.134209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.134209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.534209 (E_RNA) where: Base-Base interactions energy: -405.388 where: short stacking energy: -172.810 Base-Backbone interact. energy: -1.669 local terms energy: -211.476731 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -43.383 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1097.233478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.233478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.233478 (E_RNA) where: Base-Base interactions energy: -646.813 where: short stacking energy: -297.366 Base-Backbone interact. energy: -1.724 local terms energy: -304.697050 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -52.543 flat angles C4'-P-C4' energy: -69.704 flat angles P-C4'-P energy: -48.996 tors. eta vs tors. theta energy: -88.466 Dist. restrs. and SS energy: -144.000 (S_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: 432 Temperature: 0.950000 Total energy: -1057.940286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.940286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.940286 (E_RNA) where: Base-Base interactions energy: -626.070 where: short stacking energy: -267.510 Base-Backbone interact. energy: -1.686 local terms energy: -286.183969 where: bonds (distance) C4'-P energy: -52.950 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -58.500 flat angles P-C4'-P energy: -40.855 tors. eta vs tors. theta energy: -81.335 Dist. restrs. and SS energy: -144.000 (S_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: 432 Temperature: 1.000000 Total energy: -1052.791583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.791583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.591583 (E_RNA) where: Base-Base interactions energy: -614.425 where: short stacking energy: -261.765 Base-Backbone interact. energy: -0.946 local terms energy: -295.221094 where: bonds (distance) C4'-P energy: -51.201 bonds (distance) P-C4' energy: -60.015 flat angles C4'-P-C4' energy: -58.604 flat angles P-C4'-P energy: -43.496 tors. eta vs tors. theta energy: -81.905 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -963.248018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.248018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.248018 (E_RNA) where: Base-Base interactions energy: -558.436 where: short stacking energy: -236.421 Base-Backbone interact. energy: -2.263 local terms energy: -258.549868 where: bonds (distance) C4'-P energy: -49.745 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -56.352 flat angles P-C4'-P energy: -39.002 tors. eta vs tors. theta energy: -67.768 Dist. restrs. and SS energy: -144.000 (S_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: 432 Temperature: 1.100000 Total energy: -899.675592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.675592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.275592 (E_RNA) where: Base-Base interactions energy: -515.259 where: short stacking energy: -222.984 Base-Backbone interact. energy: -1.751 local terms energy: -242.266211 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -49.018 flat angles C4'-P-C4' energy: -55.905 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -60.898 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -900.166228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.166228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.166228 (E_RNA) where: Base-Base interactions energy: -488.662 where: short stacking energy: -213.998 Base-Backbone interact. energy: 0.394 local terms energy: -267.898248 where: bonds (distance) C4'-P energy: -52.445 bonds (distance) P-C4' energy: -56.700 flat angles C4'-P-C4' energy: -55.320 flat angles P-C4'-P energy: -40.968 tors. eta vs tors. theta energy: -62.466 Dist. restrs. and SS energy: -144.000 (S_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: -835.444205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.444205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.444205 (E_RNA) where: Base-Base interactions energy: -458.840 where: short stacking energy: -209.972 Base-Backbone interact. energy: 5.058 local terms energy: -246.662930 where: bonds (distance) C4'-P energy: -54.591 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -60.843 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -56.933 Dist. restrs. and SS energy: -135.000 (S_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: 432 Temperature: 1.250000 Total energy: -784.157591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.157591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.357591 (E_RNA) where: Base-Base interactions energy: -413.666 where: short stacking energy: -164.144 Base-Backbone interact. energy: -0.894 local terms energy: -232.797406 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -55.998 flat angles C4'-P-C4' energy: -63.088 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -763.164956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.164956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.164956 (E_RNA) where: Base-Base interactions energy: -409.317 where: short stacking energy: -163.486 Base-Backbone interact. energy: 1.552 local terms energy: -211.400026 where: bonds (distance) C4'-P energy: -43.085 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -57.642 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -32.219 Dist. restrs. and SS energy: -144.000 (S_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: -732.038447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.038447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.038447 (E_RNA) where: Base-Base interactions energy: -404.602 where: short stacking energy: -170.175 Base-Backbone interact. energy: 2.335 local terms energy: -203.771894 where: bonds (distance) C4'-P energy: -52.330 bonds (distance) P-C4' energy: -41.829 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1097.565696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.565696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.365696 (E_RNA) where: Base-Base interactions energy: -645.273 where: short stacking energy: -281.088 Base-Backbone interact. energy: -1.748 local terms energy: -308.344053 where: bonds (distance) C4'-P energy: -55.855 bonds (distance) P-C4' energy: -56.707 flat angles C4'-P-C4' energy: -65.984 flat angles P-C4'-P energy: -44.085 tors. eta vs tors. theta energy: -85.712 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1049.390261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.390261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.390261 (E_RNA) where: Base-Base interactions energy: -607.081 where: short stacking energy: -263.978 Base-Backbone interact. energy: 0.111 local terms energy: -298.420107 where: bonds (distance) C4'-P energy: -52.751 bonds (distance) P-C4' energy: -66.702 flat angles C4'-P-C4' energy: -62.762 flat angles P-C4'-P energy: -39.768 tors. eta vs tors. theta energy: -76.437 Dist. restrs. and SS energy: -144.000 (S_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: 433 Temperature: 1.000000 Total energy: -1025.118023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.118023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.918023 (E_RNA) where: Base-Base interactions energy: -586.868 where: short stacking energy: -253.493 Base-Backbone interact. energy: -0.180 local terms energy: -295.870248 where: bonds (distance) C4'-P energy: -54.156 bonds (distance) P-C4' energy: -59.757 flat angles C4'-P-C4' energy: -60.968 flat angles P-C4'-P energy: -41.680 tors. eta vs tors. theta energy: -79.309 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -939.776548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.776548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.776548 (E_RNA) where: Base-Base interactions energy: -515.194 where: short stacking energy: -232.852 Base-Backbone interact. energy: -1.305 local terms energy: -279.277525 where: bonds (distance) C4'-P energy: -54.828 bonds (distance) P-C4' energy: -53.325 flat angles C4'-P-C4' energy: -61.345 flat angles P-C4'-P energy: -42.168 tors. eta vs tors. theta energy: -67.612 Dist. restrs. and SS energy: -144.000 (S_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: 433 Temperature: 1.100000 Total energy: -927.495158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.495158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.495158 (E_RNA) where: Base-Base interactions energy: -515.920 where: short stacking energy: -236.552 Base-Backbone interact. energy: -1.064 local terms energy: -266.510990 where: bonds (distance) C4'-P energy: -50.078 bonds (distance) P-C4' energy: -54.117 flat angles C4'-P-C4' energy: -58.803 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -69.394 Dist. restrs. and SS energy: -144.000 (S_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: -912.948404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.948404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.348404 (E_RNA) where: Base-Base interactions energy: -514.106 where: short stacking energy: -235.372 Base-Backbone interact. energy: 0.307 local terms energy: -260.549547 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -54.382 flat angles C4'-P-C4' energy: -55.223 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -73.702 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -849.471238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.471238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.871238 (E_RNA) where: Base-Base interactions energy: -480.103 where: short stacking energy: -208.708 Base-Backbone interact. energy: 1.239 local terms energy: -232.007345 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -50.530 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -57.614 Dist. restrs. and SS energy: -138.600 (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: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -746.158955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.158955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.758955 (E_RNA) where: Base-Base interactions energy: -395.589 where: short stacking energy: -152.656 Base-Backbone interact. energy: 1.935 local terms energy: -212.104606 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -56.494 flat angles C4'-P-C4' energy: -53.616 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -32.029 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -761.955520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.955520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.755520 (E_RNA) where: Base-Base interactions energy: -410.722 where: short stacking energy: -171.361 Base-Backbone interact. energy: -0.078 local terms energy: -208.955672 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -36.078 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -727.126418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.126418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.326418 (E_RNA) where: Base-Base interactions energy: -398.954 where: short stacking energy: -167.939 Base-Backbone interact. energy: 1.967 local terms energy: -193.339377 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -55.084 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -31.701 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1091.169511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.169511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.769511 (E_RNA) where: Base-Base interactions energy: -624.657 where: short stacking energy: -285.748 Base-Backbone interact. energy: 1.172 local terms energy: -327.284434 where: bonds (distance) C4'-P energy: -67.302 bonds (distance) P-C4' energy: -62.996 flat angles C4'-P-C4' energy: -71.379 flat angles P-C4'-P energy: -41.212 tors. eta vs tors. theta energy: -84.396 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1037.862350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.862350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.862350 (E_RNA) where: Base-Base interactions energy: -599.980 where: short stacking energy: -268.782 Base-Backbone interact. energy: -0.746 local terms energy: -293.135997 where: bonds (distance) C4'-P energy: -49.229 bonds (distance) P-C4' energy: -61.068 flat angles C4'-P-C4' energy: -61.292 flat angles P-C4'-P energy: -48.227 tors. eta vs tors. theta energy: -73.321 Dist. restrs. and SS energy: -144.000 (S_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: 434 Temperature: 1.000000 Total energy: -1012.599044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.599044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.399044 (E_RNA) where: Base-Base interactions energy: -616.852 where: short stacking energy: -258.384 Base-Backbone interact. energy: -0.078 local terms energy: -253.469238 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -55.693 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -75.818 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -956.467358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.467358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.867358 (E_RNA) where: Base-Base interactions energy: -551.926 where: short stacking energy: -250.049 Base-Backbone interact. energy: 0.598 local terms energy: -266.539931 where: bonds (distance) C4'-P energy: -52.664 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -55.557 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -77.666 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -926.465542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.465542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.065542 (E_RNA) where: Base-Base interactions energy: -533.584 where: short stacking energy: -237.691 Base-Backbone interact. energy: -1.038 local terms energy: -251.443375 where: bonds (distance) C4'-P energy: -48.595 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -51.950 flat angles P-C4'-P energy: -45.345 tors. eta vs tors. theta energy: -57.609 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -883.215935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.215935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.015935 (E_RNA) where: Base-Base interactions energy: -473.322 where: short stacking energy: -198.885 Base-Backbone interact. energy: -1.378 local terms energy: -266.316307 where: bonds (distance) C4'-P energy: -51.709 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -60.297 flat angles P-C4'-P energy: -38.983 tors. eta vs tors. theta energy: -64.893 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -819.968266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.968266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.568266 (E_RNA) where: Base-Base interactions energy: -453.055 where: short stacking energy: -186.154 Base-Backbone interact. energy: -0.931 local terms energy: -225.582019 where: bonds (distance) C4'-P energy: -46.451 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -49.728 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -787.345502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.345502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.945502 (E_RNA) where: Base-Base interactions energy: -425.641 where: short stacking energy: -183.496 Base-Backbone interact. energy: -1.284 local terms energy: -220.020026 where: bonds (distance) C4'-P energy: -47.155 bonds (distance) P-C4' energy: -37.300 flat angles C4'-P-C4' energy: -54.831 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -771.772982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.772982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.372982 (E_RNA) where: Base-Base interactions energy: -417.640 where: short stacking energy: -170.090 Base-Backbone interact. energy: 0.446 local terms energy: -214.178572 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -51.988 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -43.557 tors. eta vs tors. theta energy: -33.203 Dist. restrs. and SS energy: -140.400 (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: 434 Temperature: 1.350000 Total energy: -762.627099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.627099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.027099 (E_RNA) where: Base-Base interactions energy: -407.176 where: short stacking energy: -161.101 Base-Backbone interact. energy: 0.380 local terms energy: -217.230673 where: bonds (distance) C4'-P energy: -47.311 bonds (distance) P-C4' energy: -55.243 flat angles C4'-P-C4' energy: -50.174 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -32.271 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1084.162703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.162703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.962703 (E_RNA) where: Base-Base interactions energy: -640.311 where: short stacking energy: -282.813 Base-Backbone interact. energy: -0.494 local terms energy: -301.157881 where: bonds (distance) C4'-P energy: -55.189 bonds (distance) P-C4' energy: -54.682 flat angles C4'-P-C4' energy: -61.776 flat angles P-C4'-P energy: -43.748 tors. eta vs tors. theta energy: -85.763 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1042.048503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.048503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.048503 (E_RNA) where: Base-Base interactions energy: -599.508 where: short stacking energy: -246.169 Base-Backbone interact. energy: -0.688 local terms energy: -297.852684 where: bonds (distance) C4'-P energy: -59.748 bonds (distance) P-C4' energy: -54.709 flat angles C4'-P-C4' energy: -64.467 flat angles P-C4'-P energy: -45.920 tors. eta vs tors. theta energy: -73.009 Dist. restrs. and SS energy: -144.000 (S_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: -1038.060846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.060846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.860846 (E_RNA) where: Base-Base interactions energy: -611.607 where: short stacking energy: -269.765 Base-Backbone interact. energy: -0.507 local terms energy: -283.747348 where: bonds (distance) C4'-P energy: -54.998 bonds (distance) P-C4' energy: -51.130 flat angles C4'-P-C4' energy: -63.474 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -80.227 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -977.646020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.646020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.846020 (E_RNA) where: Base-Base interactions energy: -550.750 where: short stacking energy: -245.993 Base-Backbone interact. energy: -0.292 local terms energy: -289.804000 where: bonds (distance) C4'-P energy: -57.563 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -63.188 flat angles P-C4'-P energy: -45.563 tors. eta vs tors. theta energy: -73.518 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -923.133726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.133726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.133726 (E_RNA) where: Base-Base interactions energy: -523.065 where: short stacking energy: -225.364 Base-Backbone interact. energy: 1.312 local terms energy: -257.380171 where: bonds (distance) C4'-P energy: -57.252 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -50.207 flat angles P-C4'-P energy: -41.703 tors. eta vs tors. theta energy: -63.806 Dist. restrs. and SS energy: -144.000 (S_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: -898.161724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.161724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.761724 (E_RNA) where: Base-Base interactions energy: -508.438 where: short stacking energy: -233.153 Base-Backbone interact. energy: -0.784 local terms energy: -248.539537 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -48.204 flat angles C4'-P-C4' energy: -52.995 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -62.800 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -827.624799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.624799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.224799 (E_RNA) where: Base-Base interactions energy: -451.780 where: short stacking energy: -196.011 Base-Backbone interact. energy: -0.540 local terms energy: -234.904717 where: bonds (distance) C4'-P energy: -50.026 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -38.594 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -780.218943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.218943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.618943 (E_RNA) where: Base-Base interactions energy: -425.627 where: short stacking energy: -184.898 Base-Backbone interact. energy: -0.504 local terms energy: -215.487837 where: bonds (distance) C4'-P energy: -50.021 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -52.781 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -780.815245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.815245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.815245 (E_RNA) where: Base-Base interactions energy: -408.083 where: short stacking energy: -169.919 Base-Backbone interact. energy: -0.604 local terms energy: -228.128641 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -54.791 flat angles C4'-P-C4' energy: -52.676 flat angles P-C4'-P energy: -39.187 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: -144.000 (S_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: -748.337108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.337108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.137108 (E_RNA) where: Base-Base interactions energy: -410.689 where: short stacking energy: -176.456 Base-Backbone interact. energy: -1.122 local terms energy: -194.325314 where: bonds (distance) C4'-P energy: -46.877 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -39.838 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1093.365969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.365969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.365969 (E_RNA) where: Base-Base interactions energy: -647.030 where: short stacking energy: -301.319 Base-Backbone interact. energy: -0.886 local terms energy: -301.450704 where: bonds (distance) C4'-P energy: -60.716 bonds (distance) P-C4' energy: -54.473 flat angles C4'-P-C4' energy: -67.111 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -82.947 Dist. restrs. and SS energy: -144.000 (S_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: 436 Temperature: 0.950000 Total energy: -1050.743358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.743358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.543358 (E_RNA) where: Base-Base interactions energy: -605.884 where: short stacking energy: -247.142 Base-Backbone interact. energy: -0.855 local terms energy: -301.804107 where: bonds (distance) C4'-P energy: -58.353 bonds (distance) P-C4' energy: -59.557 flat angles C4'-P-C4' energy: -61.783 flat angles P-C4'-P energy: -46.764 tors. eta vs tors. theta energy: -75.347 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1056.080683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.080683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.880683 (E_RNA) where: Base-Base interactions energy: -610.768 where: short stacking energy: -263.214 Base-Backbone interact. energy: -0.108 local terms energy: -303.004970 where: bonds (distance) C4'-P energy: -56.058 bonds (distance) P-C4' energy: -57.291 flat angles C4'-P-C4' energy: -63.646 flat angles P-C4'-P energy: -42.372 tors. eta vs tors. theta energy: -83.637 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -980.393020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.393020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.393020 (E_RNA) where: Base-Base interactions energy: -561.453 where: short stacking energy: -244.549 Base-Backbone interact. energy: -1.761 local terms energy: -273.178737 where: bonds (distance) C4'-P energy: -53.566 bonds (distance) P-C4' energy: -50.608 flat angles C4'-P-C4' energy: -61.408 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -77.685 Dist. restrs. and SS energy: -144.000 (S_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: 436 Temperature: 1.100000 Total energy: -913.652452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.652452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.652452 (E_RNA) where: Base-Base interactions energy: -499.364 where: short stacking energy: -207.889 Base-Backbone interact. energy: 0.021 local terms energy: -270.309301 where: bonds (distance) C4'-P energy: -53.918 bonds (distance) P-C4' energy: -54.680 flat angles C4'-P-C4' energy: -56.470 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -67.838 Dist. restrs. and SS energy: -144.000 (S_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: 436 Temperature: 1.150000 Total energy: -897.947804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.947804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.747804 (E_RNA) where: Base-Base interactions energy: -497.158 where: short stacking energy: -213.049 Base-Backbone interact. energy: -0.301 local terms energy: -258.288971 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -54.938 flat angles C4'-P-C4' energy: -61.939 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -62.611 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -789.148344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.148344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.948344 (E_RNA) where: Base-Base interactions energy: -435.918 where: short stacking energy: -171.614 Base-Backbone interact. energy: 1.533 local terms energy: -212.563322 where: bonds (distance) C4'-P energy: -52.451 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -48.467 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -776.898702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.898702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.698702 (E_RNA) where: Base-Base interactions energy: -402.242 where: short stacking energy: -170.416 Base-Backbone interact. energy: 0.766 local terms energy: -233.222287 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -52.137 flat angles C4'-P-C4' energy: -54.362 flat angles P-C4'-P energy: -45.057 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -768.752699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.752699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.552699 (E_RNA) where: Base-Base interactions energy: -395.317 where: short stacking energy: -173.227 Base-Backbone interact. energy: -0.833 local terms energy: -230.403086 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -54.854 flat angles C4'-P-C4' energy: -54.895 flat angles P-C4'-P energy: -46.625 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -756.855189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.855189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.455189 (E_RNA) where: Base-Base interactions energy: -410.183 where: short stacking energy: -172.295 Base-Backbone interact. energy: 0.125 local terms energy: -206.397180 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1104.966659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.966659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.366659 (E_RNA) where: Base-Base interactions energy: -662.572 where: short stacking energy: -281.754 Base-Backbone interact. energy: -0.510 local terms energy: -303.284190 where: bonds (distance) C4'-P energy: -56.627 bonds (distance) P-C4' energy: -56.453 flat angles C4'-P-C4' energy: -61.447 flat angles P-C4'-P energy: -41.167 tors. eta vs tors. theta energy: -87.591 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1061.500600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.500600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.500600 (E_RNA) where: Base-Base interactions energy: -637.309 where: short stacking energy: -260.510 Base-Backbone interact. energy: 2.508 local terms energy: -282.699005 where: bonds (distance) C4'-P energy: -51.558 bonds (distance) P-C4' energy: -55.051 flat angles C4'-P-C4' energy: -66.941 flat angles P-C4'-P energy: -35.798 tors. eta vs tors. theta energy: -73.351 Dist. restrs. and SS energy: -144.000 (S_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: 437 Temperature: 1.000000 Total energy: -1037.193697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.193697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.193697 (E_RNA) where: Base-Base interactions energy: -605.303 where: short stacking energy: -266.773 Base-Backbone interact. energy: -0.620 local terms energy: -287.270855 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -55.495 flat angles C4'-P-C4' energy: -64.147 flat angles P-C4'-P energy: -45.055 tors. eta vs tors. theta energy: -75.508 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -992.744877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.744877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.344877 (E_RNA) where: Base-Base interactions energy: -570.936 where: short stacking energy: -225.266 Base-Backbone interact. energy: 0.787 local terms energy: -282.195384 where: bonds (distance) C4'-P energy: -50.852 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -63.530 flat angles P-C4'-P energy: -43.429 tors. eta vs tors. theta energy: -75.720 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -920.372514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.372514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.772514 (E_RNA) where: Base-Base interactions energy: -514.240 where: short stacking energy: -230.531 Base-Backbone interact. energy: 2.140 local terms energy: -269.672054 where: bonds (distance) C4'-P energy: -56.874 bonds (distance) P-C4' energy: -45.951 flat angles C4'-P-C4' energy: -60.336 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -69.194 Dist. restrs. and SS energy: -138.600 (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: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -886.994308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.994308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.794308 (E_RNA) where: Base-Base interactions energy: -491.746 where: short stacking energy: -210.381 Base-Backbone interact. energy: -0.531 local terms energy: -252.517103 where: bonds (distance) C4'-P energy: -48.850 bonds (distance) P-C4' energy: -58.515 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -43.438 tors. eta vs tors. theta energy: -53.032 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -799.023427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.023427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.623427 (E_RNA) where: Base-Base interactions energy: -433.536 where: short stacking energy: -180.069 Base-Backbone interact. energy: 0.086 local terms energy: -225.174158 where: bonds (distance) C4'-P energy: -51.424 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -58.169 flat angles P-C4'-P energy: -38.005 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -788.892548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.892548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.492548 (E_RNA) where: Base-Base interactions energy: -417.614 where: short stacking energy: -173.386 Base-Backbone interact. energy: -0.353 local terms energy: -230.525719 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -53.197 flat angles C4'-P-C4' energy: -57.289 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -52.682 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -756.034826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.034826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.034826 (E_RNA) where: Base-Base interactions energy: -420.647 where: short stacking energy: -174.585 Base-Backbone interact. energy: 0.355 local terms energy: -191.742842 where: bonds (distance) C4'-P energy: -35.366 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -45.959 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: -144.000 (S_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: 437 Temperature: 1.350000 Total energy: -726.141075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.141075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.941075 (E_RNA) where: Base-Base interactions energy: -404.276 where: short stacking energy: -153.018 Base-Backbone interact. energy: -1.144 local terms energy: -178.521286 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -47.171 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1084.159241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.159241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.159241 (E_RNA) where: Base-Base interactions energy: -622.341 where: short stacking energy: -278.955 Base-Backbone interact. energy: -1.400 local terms energy: -316.417930 where: bonds (distance) C4'-P energy: -61.709 bonds (distance) P-C4' energy: -64.536 flat angles C4'-P-C4' energy: -63.636 flat angles P-C4'-P energy: -41.065 tors. eta vs tors. theta energy: -85.471 Dist. restrs. and SS energy: -144.000 (S_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: 438 Temperature: 0.950000 Total energy: -1042.400931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.400931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.200931 (E_RNA) where: Base-Base interactions energy: -609.632 where: short stacking energy: -241.177 Base-Backbone interact. energy: -1.275 local terms energy: -289.294685 where: bonds (distance) C4'-P energy: -56.566 bonds (distance) P-C4' energy: -65.893 flat angles C4'-P-C4' energy: -55.775 flat angles P-C4'-P energy: -41.495 tors. eta vs tors. theta energy: -69.566 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1034.127286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.127286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.727286 (E_RNA) where: Base-Base interactions energy: -615.163 where: short stacking energy: -260.666 Base-Backbone interact. energy: -0.933 local terms energy: -277.631373 where: bonds (distance) C4'-P energy: -51.588 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -61.091 flat angles P-C4'-P energy: -41.998 tors. eta vs tors. theta energy: -76.372 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1007.897686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.897686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.697686 (E_RNA) where: Base-Base interactions energy: -578.209 where: short stacking energy: -250.206 Base-Backbone interact. energy: -0.324 local terms energy: -287.163869 where: bonds (distance) C4'-P energy: -59.666 bonds (distance) P-C4' energy: -55.169 flat angles C4'-P-C4' energy: -63.177 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -74.296 Dist. restrs. and SS energy: -142.200 (S_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: -907.944788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.944788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.744788 (E_RNA) where: Base-Base interactions energy: -503.078 where: short stacking energy: -223.455 Base-Backbone interact. energy: -0.098 local terms energy: -262.568749 where: bonds (distance) C4'-P energy: -51.367 bonds (distance) P-C4' energy: -51.811 flat angles C4'-P-C4' energy: -53.509 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -70.369 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -885.962238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.962238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.762238 (E_RNA) where: Base-Base interactions energy: -485.589 where: short stacking energy: -211.269 Base-Backbone interact. energy: 0.640 local terms energy: -258.813332 where: bonds (distance) C4'-P energy: -53.346 bonds (distance) P-C4' energy: -61.112 flat angles C4'-P-C4' energy: -54.855 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -52.565 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -799.043384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.043384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.643384 (E_RNA) where: Base-Base interactions energy: -434.550 where: short stacking energy: -165.603 Base-Backbone interact. energy: -1.007 local terms energy: -223.086053 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -53.804 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -762.655847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.655847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.455847 (E_RNA) where: Base-Base interactions energy: -400.393 where: short stacking energy: -163.666 Base-Backbone interact. energy: 1.821 local terms energy: -221.884354 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -59.325 flat angles C4'-P-C4' energy: -54.434 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -775.683244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.683244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.883244 (E_RNA) where: Base-Base interactions energy: -425.261 where: short stacking energy: -185.345 Base-Backbone interact. energy: -0.568 local terms energy: -213.054817 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -51.515 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -42.580 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -745.239349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.239349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.439349 (E_RNA) where: Base-Base interactions energy: -398.198 where: short stacking energy: -165.718 Base-Backbone interact. energy: -2.005 local terms energy: -208.236303 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -41.295 tors. eta vs tors. theta energy: -34.643 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1079.713840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.713840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.513840 (E_RNA) where: Base-Base interactions energy: -635.985 where: short stacking energy: -272.398 Base-Backbone interact. energy: -0.107 local terms energy: -301.421696 where: bonds (distance) C4'-P energy: -62.159 bonds (distance) P-C4' energy: -56.626 flat angles C4'-P-C4' energy: -60.551 flat angles P-C4'-P energy: -37.840 tors. eta vs tors. theta energy: -84.245 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1053.912104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.912104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.912104 (E_RNA) where: Base-Base interactions energy: -612.087 where: short stacking energy: -261.997 Base-Backbone interact. energy: 0.957 local terms energy: -298.782166 where: bonds (distance) C4'-P energy: -49.157 bonds (distance) P-C4' energy: -58.317 flat angles C4'-P-C4' energy: -66.770 flat angles P-C4'-P energy: -48.250 tors. eta vs tors. theta energy: -76.288 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -1023.955167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.955167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.755167 (E_RNA) where: Base-Base interactions energy: -598.886 where: short stacking energy: -256.584 Base-Backbone interact. energy: -0.985 local terms energy: -281.885090 where: bonds (distance) C4'-P energy: -55.694 bonds (distance) P-C4' energy: -57.852 flat angles C4'-P-C4' energy: -60.696 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -73.660 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1012.113288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.113288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.913288 (E_RNA) where: Base-Base interactions energy: -610.456 where: short stacking energy: -254.025 Base-Backbone interact. energy: 0.940 local terms energy: -260.396812 where: bonds (distance) C4'-P energy: -54.112 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -54.388 flat angles P-C4'-P energy: -37.994 tors. eta vs tors. theta energy: -68.602 Dist. restrs. and SS energy: -142.200 (S_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: 439 Temperature: 1.100000 Total energy: -904.925814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.925814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.325814 (E_RNA) where: Base-Base interactions energy: -519.747 where: short stacking energy: -224.560 Base-Backbone interact. energy: -0.398 local terms energy: -246.181475 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -50.417 flat angles C4'-P-C4' energy: -60.901 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -65.436 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -898.286187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.286187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.886187 (E_RNA) where: Base-Base interactions energy: -503.702 where: short stacking energy: -219.394 Base-Backbone interact. energy: 2.550 local terms energy: -256.734003 where: bonds (distance) C4'-P energy: -57.590 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -53.488 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -67.112 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -794.222834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.222834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.822834 (E_RNA) where: Base-Base interactions energy: -433.855 where: short stacking energy: -189.031 Base-Backbone interact. energy: -1.562 local terms energy: -218.405456 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -55.536 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -796.611929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.611929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.411929 (E_RNA) where: Base-Base interactions energy: -433.689 where: short stacking energy: -193.994 Base-Backbone interact. energy: -1.375 local terms energy: -219.347734 where: bonds (distance) C4'-P energy: -49.663 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -755.266360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.266360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.266360 (E_RNA) where: Base-Base interactions energy: -393.891 where: short stacking energy: -158.299 Base-Backbone interact. energy: -1.863 local terms energy: -224.512996 where: bonds (distance) C4'-P energy: -56.479 bonds (distance) P-C4' energy: -55.674 flat angles C4'-P-C4' energy: -55.154 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: -135.000 (S_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: -755.866190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.866190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.466190 (E_RNA) where: Base-Base interactions energy: -416.168 where: short stacking energy: -175.055 Base-Backbone interact. energy: 0.825 local terms energy: -200.123252 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -48.847 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1081.378483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.378483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.178483 (E_RNA) where: Base-Base interactions energy: -643.851 where: short stacking energy: -285.575 Base-Backbone interact. energy: -1.566 local terms energy: -293.761506 where: bonds (distance) C4'-P energy: -58.425 bonds (distance) P-C4' energy: -52.145 flat angles C4'-P-C4' energy: -61.041 flat angles P-C4'-P energy: -43.191 tors. eta vs tors. theta energy: -78.960 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1080.305336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.305336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.905336 (E_RNA) where: Base-Base interactions energy: -638.343 where: short stacking energy: -263.285 Base-Backbone interact. energy: -0.526 local terms energy: -301.036572 where: bonds (distance) C4'-P energy: -57.475 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -67.621 flat angles P-C4'-P energy: -46.207 tors. eta vs tors. theta energy: -79.583 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1030.368903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.368903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.168903 (E_RNA) where: Base-Base interactions energy: -584.973 where: short stacking energy: -256.060 Base-Backbone interact. energy: -2.258 local terms energy: -300.938089 where: bonds (distance) C4'-P energy: -64.968 bonds (distance) P-C4' energy: -61.602 flat angles C4'-P-C4' energy: -57.459 flat angles P-C4'-P energy: -41.174 tors. eta vs tors. theta energy: -75.734 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1029.803404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.803404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.603404 (E_RNA) where: Base-Base interactions energy: -619.487 where: short stacking energy: -260.740 Base-Backbone interact. energy: -1.355 local terms energy: -266.761544 where: bonds (distance) C4'-P energy: -45.300 bonds (distance) P-C4' energy: -56.382 flat angles C4'-P-C4' energy: -54.375 flat angles P-C4'-P energy: -39.414 tors. eta vs tors. theta energy: -71.290 Dist. restrs. and SS energy: -142.200 (S_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: 440 Temperature: 1.100000 Total energy: -906.929698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.929698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.529698 (E_RNA) where: Base-Base interactions energy: -491.610 where: short stacking energy: -210.485 Base-Backbone interact. energy: -1.526 local terms energy: -273.394080 where: bonds (distance) C4'-P energy: -57.721 bonds (distance) P-C4' energy: -54.202 flat angles C4'-P-C4' energy: -62.864 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -62.374 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -889.158560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.158560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.958560 (E_RNA) where: Base-Base interactions energy: -483.748 where: short stacking energy: -218.203 Base-Backbone interact. energy: -0.262 local terms energy: -262.948566 where: bonds (distance) C4'-P energy: -56.159 bonds (distance) P-C4' energy: -56.460 flat angles C4'-P-C4' energy: -56.906 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -59.747 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -816.111510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.111510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.111510 (E_RNA) where: Base-Base interactions energy: -461.155 where: short stacking energy: -212.589 Base-Backbone interact. energy: -0.560 local terms energy: -219.396342 where: bonds (distance) C4'-P energy: -53.623 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -49.049 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -43.906 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -794.660212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.660212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.660212 (E_RNA) where: Base-Base interactions energy: -434.487 where: short stacking energy: -187.455 Base-Backbone interact. energy: 0.375 local terms energy: -225.548457 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -57.439 flat angles P-C4'-P energy: -37.297 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: -135.000 (S_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: 440 Temperature: 1.300000 Total energy: -767.416772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.416772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.216772 (E_RNA) where: Base-Base interactions energy: -409.860 where: short stacking energy: -170.050 Base-Backbone interact. energy: -0.921 local terms energy: -214.436143 where: bonds (distance) C4'-P energy: -49.839 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -48.601 flat angles P-C4'-P energy: -41.608 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -750.661394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.661394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.661394 (E_RNA) where: Base-Base interactions energy: -421.536 where: short stacking energy: -172.188 Base-Backbone interact. energy: 0.427 local terms energy: -194.551637 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1092.456979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.456979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.456979 (E_RNA) where: Base-Base interactions energy: -643.276 where: short stacking energy: -290.213 Base-Backbone interact. energy: -0.846 local terms energy: -304.334598 where: bonds (distance) C4'-P energy: -61.940 bonds (distance) P-C4' energy: -52.922 flat angles C4'-P-C4' energy: -62.071 flat angles P-C4'-P energy: -44.385 tors. eta vs tors. theta energy: -83.016 Dist. restrs. and SS energy: -144.000 (S_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: 441 Temperature: 0.950000 Total energy: -1043.589882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.589882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.189882 (E_RNA) where: Base-Base interactions energy: -613.508 where: short stacking energy: -275.656 Base-Backbone interact. energy: -0.121 local terms energy: -289.561057 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -55.782 flat angles C4'-P-C4' energy: -55.530 flat angles P-C4'-P energy: -51.364 tors. eta vs tors. theta energy: -81.873 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1033.502874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.502874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.102874 (E_RNA) where: Base-Base interactions energy: -610.447 where: short stacking energy: -258.028 Base-Backbone interact. energy: -0.913 local terms energy: -281.742543 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -60.086 flat angles C4'-P-C4' energy: -64.036 flat angles P-C4'-P energy: -42.417 tors. eta vs tors. theta energy: -70.335 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1018.918830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.918830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.318830 (E_RNA) where: Base-Base interactions energy: -584.117 where: short stacking energy: -249.843 Base-Backbone interact. energy: -1.111 local terms energy: -295.090822 where: bonds (distance) C4'-P energy: -54.965 bonds (distance) P-C4' energy: -61.113 flat angles C4'-P-C4' energy: -67.872 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -75.856 Dist. restrs. and SS energy: -138.600 (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: 441 Temperature: 1.100000 Total energy: -942.892482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.892482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.692482 (E_RNA) where: Base-Base interactions energy: -521.476 where: short stacking energy: -227.415 Base-Backbone interact. energy: -0.522 local terms energy: -278.694697 where: bonds (distance) C4'-P energy: -57.718 bonds (distance) P-C4' energy: -53.297 flat angles C4'-P-C4' energy: -59.771 flat angles P-C4'-P energy: -41.319 tors. eta vs tors. theta energy: -66.591 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -899.051799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.051799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.651799 (E_RNA) where: Base-Base interactions energy: -492.437 where: short stacking energy: -204.353 Base-Backbone interact. energy: -1.073 local terms energy: -265.142775 where: bonds (distance) C4'-P energy: -63.250 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -60.215 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -65.126 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -837.823257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.823257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.223257 (E_RNA) where: Base-Base interactions energy: -475.850 where: short stacking energy: -216.374 Base-Backbone interact. energy: 2.882 local terms energy: -226.254909 where: bonds (distance) C4'-P energy: -47.896 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -51.149 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -59.463 Dist. restrs. and SS energy: -138.600 (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: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -785.701984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.701984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.301984 (E_RNA) where: Base-Base interactions energy: -408.978 where: short stacking energy: -173.553 Base-Backbone interact. energy: 1.127 local terms energy: -237.450717 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -51.858 flat angles C4'-P-C4' energy: -56.880 flat angles P-C4'-P energy: -41.834 tors. eta vs tors. theta energy: -41.343 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -789.400824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.400824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.800824 (E_RNA) where: Base-Base interactions energy: -431.569 where: short stacking energy: -181.607 Base-Backbone interact. energy: 7.629 local terms energy: -226.860369 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -50.942 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -44.785 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -738.645456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.645456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.645456 (E_RNA) where: Base-Base interactions energy: -378.811 where: short stacking energy: -154.966 Base-Backbone interact. energy: -0.309 local terms energy: -224.525226 where: bonds (distance) C4'-P energy: -58.562 bonds (distance) P-C4' energy: -57.777 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1085.790317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.790317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.790317 (E_RNA) where: Base-Base interactions energy: -631.393 where: short stacking energy: -294.721 Base-Backbone interact. energy: -1.619 local terms energy: -308.778512 where: bonds (distance) C4'-P energy: -57.183 bonds (distance) P-C4' energy: -57.108 flat angles C4'-P-C4' energy: -62.971 flat angles P-C4'-P energy: -41.646 tors. eta vs tors. theta energy: -89.870 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1069.109010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.109010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.909010 (E_RNA) where: Base-Base interactions energy: -614.567 where: short stacking energy: -281.620 Base-Backbone interact. energy: -1.105 local terms energy: -311.236885 where: bonds (distance) C4'-P energy: -54.468 bonds (distance) P-C4' energy: -60.597 flat angles C4'-P-C4' energy: -62.821 flat angles P-C4'-P energy: -45.604 tors. eta vs tors. theta energy: -87.746 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1006.048189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.048189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.848189 (E_RNA) where: Base-Base interactions energy: -584.226 where: short stacking energy: -252.735 Base-Backbone interact. energy: -1.120 local terms energy: -278.502815 where: bonds (distance) C4'-P energy: -51.558 bonds (distance) P-C4' energy: -63.780 flat angles C4'-P-C4' energy: -58.108 flat angles P-C4'-P energy: -43.795 tors. eta vs tors. theta energy: -61.261 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -972.994763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.994763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.994763 (E_RNA) where: Base-Base interactions energy: -560.519 where: short stacking energy: -237.083 Base-Backbone interact. energy: -0.852 local terms energy: -267.624314 where: bonds (distance) C4'-P energy: -56.523 bonds (distance) P-C4' energy: -53.408 flat angles C4'-P-C4' energy: -57.868 flat angles P-C4'-P energy: -38.328 tors. eta vs tors. theta energy: -61.498 Dist. restrs. and SS energy: -144.000 (S_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: -949.178267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.178267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.978267 (E_RNA) where: Base-Base interactions energy: -557.498 where: short stacking energy: -239.912 Base-Backbone interact. energy: -0.973 local terms energy: -248.507819 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -52.103 flat angles P-C4'-P energy: -40.553 tors. eta vs tors. theta energy: -71.444 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -857.487677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.487677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.087677 (E_RNA) where: Base-Base interactions energy: -468.599 where: short stacking energy: -211.298 Base-Backbone interact. energy: -0.657 local terms energy: -247.832377 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -59.480 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: -60.915 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -831.622911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.622911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.422911 (E_RNA) where: Base-Base interactions energy: -437.637 where: short stacking energy: -194.161 Base-Backbone interact. energy: -0.008 local terms energy: -251.778233 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -49.890 flat angles C4'-P-C4' energy: -62.219 flat angles P-C4'-P energy: -38.046 tors. eta vs tors. theta energy: -56.051 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -805.998965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.998965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.598965 (E_RNA) where: Base-Base interactions energy: -455.055 where: short stacking energy: -193.478 Base-Backbone interact. energy: -0.764 local terms energy: -209.780051 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -48.960 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -771.087437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.087437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.887437 (E_RNA) where: Base-Base interactions energy: -425.109 where: short stacking energy: -151.298 Base-Backbone interact. energy: -0.874 local terms energy: -202.904456 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -54.286 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -32.001 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -736.269728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.269728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.469728 (E_RNA) where: Base-Base interactions energy: -415.886 where: short stacking energy: -170.633 Base-Backbone interact. energy: -0.853 local terms energy: -182.731314 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -49.838 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -39.975 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1082.690388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.690388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.690388 (E_RNA) where: Base-Base interactions energy: -631.692 where: short stacking energy: -287.315 Base-Backbone interact. energy: -0.697 local terms energy: -306.301913 where: bonds (distance) C4'-P energy: -58.086 bonds (distance) P-C4' energy: -52.834 flat angles C4'-P-C4' energy: -63.542 flat angles P-C4'-P energy: -43.887 tors. eta vs tors. theta energy: -87.952 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1071.344569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.344569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.344569 (E_RNA) where: Base-Base interactions energy: -621.381 where: short stacking energy: -287.040 Base-Backbone interact. energy: 1.015 local terms energy: -306.978448 where: bonds (distance) C4'-P energy: -56.453 bonds (distance) P-C4' energy: -52.250 flat angles C4'-P-C4' energy: -62.371 flat angles P-C4'-P energy: -50.466 tors. eta vs tors. theta energy: -85.440 Dist. restrs. and SS energy: -144.000 (S_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: 443 Temperature: 1.000000 Total energy: -995.787784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.787784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.787784 (E_RNA) where: Base-Base interactions energy: -580.185 where: short stacking energy: -243.172 Base-Backbone interact. energy: -1.134 local terms energy: -270.468739 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -56.649 flat angles C4'-P-C4' energy: -56.196 flat angles P-C4'-P energy: -43.150 tors. eta vs tors. theta energy: -68.916 Dist. restrs. and SS energy: -144.000 (S_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: 443 Temperature: 1.050000 Total energy: -968.807158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.807158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.807158 (E_RNA) where: Base-Base interactions energy: -548.930 where: short stacking energy: -241.134 Base-Backbone interact. energy: -1.222 local terms energy: -274.655532 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -55.197 flat angles C4'-P-C4' energy: -54.071 flat angles P-C4'-P energy: -44.961 tors. eta vs tors. theta energy: -73.279 Dist. restrs. and SS energy: -144.000 (S_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: -919.944908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.944908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.944908 (E_RNA) where: Base-Base interactions energy: -508.256 where: short stacking energy: -231.489 Base-Backbone interact. energy: 0.565 local terms energy: -268.253930 where: bonds (distance) C4'-P energy: -53.376 bonds (distance) P-C4' energy: -54.934 flat angles C4'-P-C4' energy: -57.395 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -72.725 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -839.090494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.090494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.890494 (E_RNA) where: Base-Base interactions energy: -447.341 where: short stacking energy: -180.415 Base-Backbone interact. energy: -0.074 local terms energy: -249.475573 where: bonds (distance) C4'-P energy: -57.100 bonds (distance) P-C4' energy: -55.861 flat angles C4'-P-C4' energy: -52.175 flat angles P-C4'-P energy: -39.562 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -847.639847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.639847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.639847 (E_RNA) where: Base-Base interactions energy: -479.979 where: short stacking energy: -189.988 Base-Backbone interact. energy: -0.300 local terms energy: -223.361166 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -51.525 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -52.026 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -803.650335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.650335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.050335 (E_RNA) where: Base-Base interactions energy: -443.096 where: short stacking energy: -186.086 Base-Backbone interact. energy: -0.694 local terms energy: -221.260754 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -50.549 flat angles C4'-P-C4' energy: -49.557 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -795.765812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.765812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.365812 (E_RNA) where: Base-Base interactions energy: -419.640 where: short stacking energy: -182.784 Base-Backbone interact. energy: -0.476 local terms energy: -235.250185 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -54.587 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -60.287 Dist. restrs. and SS energy: -140.400 (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: 443 Temperature: 1.350000 Total energy: -760.028417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.028417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.228417 (E_RNA) where: Base-Base interactions energy: -404.823 where: short stacking energy: -176.836 Base-Backbone interact. energy: 0.705 local terms energy: -219.110574 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1087.356353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.356353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.156353 (E_RNA) where: Base-Base interactions energy: -642.428 where: short stacking energy: -288.477 Base-Backbone interact. energy: -1.070 local terms energy: -301.658278 where: bonds (distance) C4'-P energy: -56.853 bonds (distance) P-C4' energy: -55.029 flat angles C4'-P-C4' energy: -67.215 flat angles P-C4'-P energy: -42.804 tors. eta vs tors. theta energy: -79.757 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1067.552476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.552476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.352476 (E_RNA) where: Base-Base interactions energy: -615.828 where: short stacking energy: -286.555 Base-Backbone interact. energy: 0.705 local terms energy: -310.228721 where: bonds (distance) C4'-P energy: -56.968 bonds (distance) P-C4' energy: -57.835 flat angles C4'-P-C4' energy: -63.060 flat angles P-C4'-P energy: -43.284 tors. eta vs tors. theta energy: -89.081 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1014.100434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.100434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.900434 (E_RNA) where: Base-Base interactions energy: -584.355 where: short stacking energy: -239.665 Base-Backbone interact. energy: -2.485 local terms energy: -285.060568 where: bonds (distance) C4'-P energy: -53.394 bonds (distance) P-C4' energy: -58.551 flat angles C4'-P-C4' energy: -59.964 flat angles P-C4'-P energy: -40.272 tors. eta vs tors. theta energy: -72.879 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -989.003349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.003349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.603349 (E_RNA) where: Base-Base interactions energy: -574.632 where: short stacking energy: -251.076 Base-Backbone interact. energy: -0.855 local terms energy: -273.115573 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -55.315 flat angles C4'-P-C4' energy: -67.937 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -73.211 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -916.023319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.023319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.023319 (E_RNA) where: Base-Base interactions energy: -523.278 where: short stacking energy: -238.034 Base-Backbone interact. energy: -0.467 local terms energy: -248.278691 where: bonds (distance) C4'-P energy: -49.429 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -52.849 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -63.242 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -866.169590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.169590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.969590 (E_RNA) where: Base-Base interactions energy: -483.077 where: short stacking energy: -210.087 Base-Backbone interact. energy: -0.612 local terms energy: -240.280704 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -54.899 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -59.679 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -859.275712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.275712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.675712 (E_RNA) where: Base-Base interactions energy: -481.730 where: short stacking energy: -199.948 Base-Backbone interact. energy: 0.300 local terms energy: -239.246034 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -52.460 flat angles C4'-P-C4' energy: -47.858 flat angles P-C4'-P energy: -39.886 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: -138.600 (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: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -798.257621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.257621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.257621 (E_RNA) where: Base-Base interactions energy: -420.380 where: short stacking energy: -186.111 Base-Backbone interact. energy: 0.357 local terms energy: -234.235205 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -56.297 flat angles C4'-P-C4' energy: -49.233 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: -144.000 (S_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: 444 Temperature: 1.300000 Total energy: -776.026996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.026996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.426996 (E_RNA) where: Base-Base interactions energy: -424.838 where: short stacking energy: -184.014 Base-Backbone interact. energy: -0.136 local terms energy: -212.453603 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -726.511814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.511814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.111814 (E_RNA) where: Base-Base interactions energy: -363.697 where: short stacking energy: -149.239 Base-Backbone interact. energy: 0.882 local terms energy: -223.296710 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -47.387 flat angles C4'-P-C4' energy: -55.992 flat angles P-C4'-P energy: -39.499 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1064.640162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.640162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.640162 (E_RNA) where: Base-Base interactions energy: -607.084 where: short stacking energy: -288.942 Base-Backbone interact. energy: -0.976 local terms energy: -312.580821 where: bonds (distance) C4'-P energy: -55.941 bonds (distance) P-C4' energy: -56.438 flat angles C4'-P-C4' energy: -65.917 flat angles P-C4'-P energy: -41.560 tors. eta vs tors. theta energy: -92.724 Dist. restrs. and SS energy: -144.000 (S_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: -1038.711054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.711054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.511054 (E_RNA) where: Base-Base interactions energy: -608.044 where: short stacking energy: -261.341 Base-Backbone interact. energy: 0.840 local terms energy: -298.306616 where: bonds (distance) C4'-P energy: -57.555 bonds (distance) P-C4' energy: -54.741 flat angles C4'-P-C4' energy: -58.514 flat angles P-C4'-P energy: -46.184 tors. eta vs tors. theta energy: -81.312 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1018.693921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.693921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.693921 (E_RNA) where: Base-Base interactions energy: -591.262 where: short stacking energy: -260.602 Base-Backbone interact. energy: -1.760 local terms energy: -281.671756 where: bonds (distance) C4'-P energy: -52.292 bonds (distance) P-C4' energy: -52.559 flat angles C4'-P-C4' energy: -53.398 flat angles P-C4'-P energy: -42.895 tors. eta vs tors. theta energy: -80.527 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1006.762513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.762513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.162513 (E_RNA) where: Base-Base interactions energy: -603.501 where: short stacking energy: -272.969 Base-Backbone interact. energy: -0.341 local terms energy: -264.320590 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -65.451 flat angles P-C4'-P energy: -41.225 tors. eta vs tors. theta energy: -73.533 Dist. restrs. and SS energy: -138.600 (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: 445 Temperature: 1.100000 Total energy: -896.390865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.390865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.990865 (E_RNA) where: Base-Base interactions energy: -505.587 where: short stacking energy: -223.989 Base-Backbone interact. energy: -1.675 local terms energy: -248.729149 where: bonds (distance) C4'-P energy: -52.669 bonds (distance) P-C4' energy: -55.586 flat angles C4'-P-C4' energy: -59.182 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -54.184 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -833.081247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.081247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.881247 (E_RNA) where: Base-Base interactions energy: -455.098 where: short stacking energy: -191.410 Base-Backbone interact. energy: -0.277 local terms energy: -235.506580 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -54.377 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -57.337 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -825.572186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.572186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.372186 (E_RNA) where: Base-Base interactions energy: -451.690 where: short stacking energy: -210.495 Base-Backbone interact. energy: 1.943 local terms energy: -233.625131 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -52.670 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -54.667 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -820.907360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.907360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.707360 (E_RNA) where: Base-Base interactions energy: -432.842 where: short stacking energy: -177.445 Base-Backbone interact. energy: 0.046 local terms energy: -245.910969 where: bonds (distance) C4'-P energy: -51.272 bonds (distance) P-C4' energy: -51.184 flat angles C4'-P-C4' energy: -58.868 flat angles P-C4'-P energy: -38.645 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -780.139214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.139214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.739214 (E_RNA) where: Base-Base interactions energy: -412.516 where: short stacking energy: -185.743 Base-Backbone interact. energy: 0.916 local terms energy: -228.139575 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -51.428 flat angles C4'-P-C4' energy: -55.874 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: -140.400 (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: 445 Temperature: 1.350000 Total energy: -753.014368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.014368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.814368 (E_RNA) where: Base-Base interactions energy: -409.321 where: short stacking energy: -170.706 Base-Backbone interact. energy: -0.228 local terms energy: -201.265498 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1078.128520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.128520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.928520 (E_RNA) where: Base-Base interactions energy: -629.422 where: short stacking energy: -287.869 Base-Backbone interact. energy: -0.199 local terms energy: -306.308297 where: bonds (distance) C4'-P energy: -60.196 bonds (distance) P-C4' energy: -53.390 flat angles C4'-P-C4' energy: -62.080 flat angles P-C4'-P energy: -45.711 tors. eta vs tors. theta energy: -84.931 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1017.973783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.973783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.973783 (E_RNA) where: Base-Base interactions energy: -590.759 where: short stacking energy: -249.598 Base-Backbone interact. energy: -0.558 local terms energy: -282.656394 where: bonds (distance) C4'-P energy: -53.252 bonds (distance) P-C4' energy: -51.981 flat angles C4'-P-C4' energy: -66.353 flat angles P-C4'-P energy: -38.028 tors. eta vs tors. theta energy: -73.043 Dist. restrs. and SS energy: -144.000 (S_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: 446 Temperature: 1.000000 Total energy: -1014.576696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.576696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.176696 (E_RNA) where: Base-Base interactions energy: -582.738 where: short stacking energy: -251.972 Base-Backbone interact. energy: -0.270 local terms energy: -291.168866 where: bonds (distance) C4'-P energy: -59.121 bonds (distance) P-C4' energy: -56.942 flat angles C4'-P-C4' energy: -63.588 flat angles P-C4'-P energy: -44.196 tors. eta vs tors. theta energy: -67.323 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -995.779522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.779522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.779522 (E_RNA) where: Base-Base interactions energy: -573.000 where: short stacking energy: -254.620 Base-Backbone interact. energy: -1.938 local terms energy: -276.840600 where: bonds (distance) C4'-P energy: -50.619 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -63.705 flat angles P-C4'-P energy: -44.706 tors. eta vs tors. theta energy: -77.749 Dist. restrs. and SS energy: -144.000 (S_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: 446 Temperature: 1.100000 Total energy: -839.614623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.614623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.614623 (E_RNA) where: Base-Base interactions energy: -449.348 where: short stacking energy: -198.924 Base-Backbone interact. energy: -0.335 local terms energy: -245.931889 where: bonds (distance) C4'-P energy: -55.471 bonds (distance) P-C4' energy: -52.082 flat angles C4'-P-C4' energy: -59.802 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: -144.000 (S_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: 446 Temperature: 1.150000 Total energy: -890.514025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.514025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.114025 (E_RNA) where: Base-Base interactions energy: -485.586 where: short stacking energy: -202.803 Base-Backbone interact. energy: 0.103 local terms energy: -264.631569 where: bonds (distance) C4'-P energy: -51.763 bonds (distance) P-C4' energy: -58.001 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -40.365 tors. eta vs tors. theta energy: -61.992 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -821.183064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.183064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.583064 (E_RNA) where: Base-Base interactions energy: -450.199 where: short stacking energy: -187.711 Base-Backbone interact. energy: -0.430 local terms energy: -231.954181 where: bonds (distance) C4'-P energy: -52.194 bonds (distance) P-C4' energy: -52.390 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -52.599 Dist. restrs. and SS energy: -138.600 (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: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -785.222858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.222858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.222858 (E_RNA) where: Base-Base interactions energy: -409.870 where: short stacking energy: -167.196 Base-Backbone interact. energy: -0.797 local terms energy: -230.555593 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -57.293 flat angles C4'-P-C4' energy: -47.947 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: -144.000 (S_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: 446 Temperature: 1.300000 Total energy: -782.305908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.305908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.905908 (E_RNA) where: Base-Base interactions energy: -421.992 where: short stacking energy: -181.602 Base-Backbone interact. energy: -0.987 local terms energy: -218.927283 where: bonds (distance) C4'-P energy: -49.362 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -50.434 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: -140.400 (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: 446 Temperature: 1.350000 Total energy: -746.740783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.740783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.740783 (E_RNA) where: Base-Base interactions energy: -395.125 where: short stacking energy: -166.871 Base-Backbone interact. energy: 0.768 local terms energy: -208.384370 where: bonds (distance) C4'-P energy: -53.543 bonds (distance) P-C4' energy: -48.555 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: -144.000 (S_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: 447 Temperature: 0.900000 Total energy: -1074.727527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.727527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.727527 (E_RNA) where: Base-Base interactions energy: -628.653 where: short stacking energy: -283.790 Base-Backbone interact. energy: -1.171 local terms energy: -300.903789 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -58.969 flat angles C4'-P-C4' energy: -68.521 flat angles P-C4'-P energy: -40.835 tors. eta vs tors. theta energy: -82.347 Dist. restrs. and SS energy: -144.000 (S_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: 447 Temperature: 0.950000 Total energy: -1035.534016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.534016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.534016 (E_RNA) where: Base-Base interactions energy: -614.608 where: short stacking energy: -266.762 Base-Backbone interact. energy: 0.658 local terms energy: -277.583858 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -68.809 flat angles P-C4'-P energy: -44.011 tors. eta vs tors. theta energy: -72.070 Dist. restrs. and SS energy: -144.000 (S_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: 447 Temperature: 1.000000 Total energy: -991.108205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.108205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.108205 (E_RNA) where: Base-Base interactions energy: -574.137 where: short stacking energy: -247.393 Base-Backbone interact. energy: -0.096 local terms energy: -272.874917 where: bonds (distance) C4'-P energy: -54.162 bonds (distance) P-C4' energy: -53.086 flat angles C4'-P-C4' energy: -64.112 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -68.263 Dist. restrs. and SS energy: -144.000 (S_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: -1001.273731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.273731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.073731 (E_RNA) where: Base-Base interactions energy: -581.683 where: short stacking energy: -253.439 Base-Backbone interact. energy: -1.037 local terms energy: -276.353572 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -53.161 flat angles C4'-P-C4' energy: -56.456 flat angles P-C4'-P energy: -37.625 tors. eta vs tors. theta energy: -83.888 Dist. restrs. and SS energy: -142.200 (S_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: 447 Temperature: 1.100000 Total energy: -851.477127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.477127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.277127 (E_RNA) where: Base-Base interactions energy: -449.127 where: short stacking energy: -204.515 Base-Backbone interact. energy: 1.048 local terms energy: -261.197850 where: bonds (distance) C4'-P energy: -51.076 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -61.740 flat angles P-C4'-P energy: -45.571 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -875.099892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.099892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.499892 (E_RNA) where: Base-Base interactions energy: -489.525 where: short stacking energy: -206.138 Base-Backbone interact. energy: -0.382 local terms energy: -246.592689 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -51.336 flat angles C4'-P-C4' energy: -59.666 flat angles P-C4'-P energy: -38.397 tors. eta vs tors. theta energy: -54.070 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -821.075082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.075082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.475082 (E_RNA) where: Base-Base interactions energy: -452.082 where: short stacking energy: -198.491 Base-Backbone interact. energy: -1.064 local terms energy: -229.329795 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -50.684 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -55.103 Dist. restrs. and SS energy: -138.600 (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: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -775.877158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.877158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.477158 (E_RNA) where: Base-Base interactions energy: -410.153 where: short stacking energy: -179.238 Base-Backbone interact. energy: 0.438 local terms energy: -234.761887 where: bonds (distance) C4'-P energy: -52.633 bonds (distance) P-C4' energy: -52.384 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -773.888983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.888983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.488983 (E_RNA) where: Base-Base interactions energy: -425.697 where: short stacking energy: -180.740 Base-Backbone interact. energy: -0.449 local terms energy: -216.342236 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -45.003 flat angles C4'-P-C4' energy: -54.942 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: -131.400 (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: 447 Temperature: 1.350000 Total energy: -731.089328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.089328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.689328 (E_RNA) where: Base-Base interactions energy: -385.539 where: short stacking energy: -150.317 Base-Backbone interact. energy: -1.555 local terms energy: -203.594813 where: bonds (distance) C4'-P energy: -53.092 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -29.210 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1065.410494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.410494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.210494 (E_RNA) where: Base-Base interactions energy: -620.724 where: short stacking energy: -266.077 Base-Backbone interact. energy: -1.267 local terms energy: -301.219805 where: bonds (distance) C4'-P energy: -60.050 bonds (distance) P-C4' energy: -57.995 flat angles C4'-P-C4' energy: -58.310 flat angles P-C4'-P energy: -47.189 tors. eta vs tors. theta energy: -77.676 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1039.676862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.676862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.476862 (E_RNA) where: Base-Base interactions energy: -593.273 where: short stacking energy: -252.911 Base-Backbone interact. energy: -1.837 local terms energy: -302.367453 where: bonds (distance) C4'-P energy: -59.287 bonds (distance) P-C4' energy: -61.796 flat angles C4'-P-C4' energy: -62.461 flat angles P-C4'-P energy: -38.451 tors. eta vs tors. theta energy: -80.372 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1042.893410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.893410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.893410 (E_RNA) where: Base-Base interactions energy: -588.335 where: short stacking energy: -269.013 Base-Backbone interact. energy: 0.900 local terms energy: -311.458974 where: bonds (distance) C4'-P energy: -57.779 bonds (distance) P-C4' energy: -56.771 flat angles C4'-P-C4' energy: -67.536 flat angles P-C4'-P energy: -45.083 tors. eta vs tors. theta energy: -84.290 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -997.764356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.764356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.764356 (E_RNA) where: Base-Base interactions energy: -568.288 where: short stacking energy: -246.976 Base-Backbone interact. energy: -1.111 local terms energy: -284.365775 where: bonds (distance) C4'-P energy: -53.410 bonds (distance) P-C4' energy: -57.931 flat angles C4'-P-C4' energy: -56.875 flat angles P-C4'-P energy: -46.772 tors. eta vs tors. theta energy: -69.378 Dist. restrs. and SS energy: -144.000 (S_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: -889.886119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.886119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.486119 (E_RNA) where: Base-Base interactions energy: -487.211 where: short stacking energy: -205.982 Base-Backbone interact. energy: -1.169 local terms energy: -261.105481 where: bonds (distance) C4'-P energy: -50.531 bonds (distance) P-C4' energy: -58.305 flat angles C4'-P-C4' energy: -52.774 flat angles P-C4'-P energy: -43.167 tors. eta vs tors. theta energy: -56.328 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -863.137263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.137263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.137263 (E_RNA) where: Base-Base interactions energy: -475.709 where: short stacking energy: -205.648 Base-Backbone interact. energy: -1.002 local terms energy: -242.426138 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -58.106 flat angles C4'-P-C4' energy: -57.339 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -52.745 Dist. restrs. and SS energy: -144.000 (S_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: 448 Temperature: 1.200000 Total energy: -847.538380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.538380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.138380 (E_RNA) where: Base-Base interactions energy: -478.362 where: short stacking energy: -213.721 Base-Backbone interact. energy: 6.392 local terms energy: -235.168515 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -59.069 flat angles P-C4'-P energy: -35.898 tors. eta vs tors. theta energy: -55.704 Dist. restrs. and SS energy: -140.400 (S_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: 448 Temperature: 1.250000 Total energy: -816.280367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.280367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.880367 (E_RNA) where: Base-Base interactions energy: -437.724 where: short stacking energy: -175.045 Base-Backbone interact. energy: -0.338 local terms energy: -237.818058 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -56.514 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -735.280752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.280752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.680752 (E_RNA) where: Base-Base interactions energy: -385.399 where: short stacking energy: -147.036 Base-Backbone interact. energy: -1.424 local terms energy: -209.858246 where: bonds (distance) C4'-P energy: -50.483 bonds (distance) P-C4' energy: -53.768 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -749.174039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.174039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.174039 (E_RNA) where: Base-Base interactions energy: -408.901 where: short stacking energy: -173.663 Base-Backbone interact. energy: -1.187 local terms energy: -195.086613 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -45.474 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1056.445070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.445070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.245070 (E_RNA) where: Base-Base interactions energy: -622.294 where: short stacking energy: -272.257 Base-Backbone interact. energy: -0.468 local terms energy: -291.482867 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -64.200 flat angles C4'-P-C4' energy: -65.259 flat angles P-C4'-P energy: -46.490 tors. eta vs tors. theta energy: -71.939 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1077.592864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.592864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.192864 (E_RNA) where: Base-Base interactions energy: -637.860 where: short stacking energy: -277.293 Base-Backbone interact. energy: -1.984 local terms energy: -297.349037 where: bonds (distance) C4'-P energy: -57.112 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -65.231 flat angles P-C4'-P energy: -44.677 tors. eta vs tors. theta energy: -79.150 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1034.358119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.358119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.958119 (E_RNA) where: Base-Base interactions energy: -587.102 where: short stacking energy: -259.700 Base-Backbone interact. energy: -1.190 local terms energy: -305.666834 where: bonds (distance) C4'-P energy: -61.603 bonds (distance) P-C4' energy: -61.889 flat angles C4'-P-C4' energy: -67.068 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -79.370 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -978.518014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.518014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.918014 (E_RNA) where: Base-Base interactions energy: -552.596 where: short stacking energy: -243.828 Base-Backbone interact. energy: 0.724 local terms energy: -288.046767 where: bonds (distance) C4'-P energy: -58.683 bonds (distance) P-C4' energy: -50.778 flat angles C4'-P-C4' energy: -59.145 flat angles P-C4'-P energy: -42.948 tors. eta vs tors. theta energy: -76.493 Dist. restrs. and SS energy: -138.600 (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: 449 Temperature: 1.100000 Total energy: -906.364231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.364231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.164231 (E_RNA) where: Base-Base interactions energy: -505.065 where: short stacking energy: -214.627 Base-Backbone interact. energy: 1.368 local terms energy: -260.467073 where: bonds (distance) C4'-P energy: -52.549 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -57.426 flat angles P-C4'-P energy: -48.602 tors. eta vs tors. theta energy: -54.267 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -837.029018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.029018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.829018 (E_RNA) where: Base-Base interactions energy: -460.351 where: short stacking energy: -199.802 Base-Backbone interact. energy: -1.552 local terms energy: -232.926167 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -53.038 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -42.185 tors. eta vs tors. theta energy: -44.048 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -809.321682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.321682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.121682 (E_RNA) where: Base-Base interactions energy: -426.452 where: short stacking energy: -178.641 Base-Backbone interact. energy: -0.393 local terms energy: -240.277010 where: bonds (distance) C4'-P energy: -59.774 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -39.476 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: -142.200 (S_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: 449 Temperature: 1.250000 Total energy: -805.861588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.861588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.261588 (E_RNA) where: Base-Base interactions energy: -441.556 where: short stacking energy: -203.789 Base-Backbone interact. energy: 1.680 local terms energy: -227.385515 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -52.722 flat angles C4'-P-C4' energy: -53.587 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -59.515 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -776.558184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.558184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.158184 (E_RNA) where: Base-Base interactions energy: -438.540 where: short stacking energy: -183.953 Base-Backbone interact. energy: -1.059 local terms energy: -196.559541 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -57.974 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: -140.400 (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: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -732.440983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.440983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.240983 (E_RNA) where: Base-Base interactions energy: -386.489 where: short stacking energy: -173.746 Base-Backbone interact. energy: 1.325 local terms energy: -214.076676 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -60.184 flat angles C4'-P-C4' energy: -46.452 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1062.157319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.157319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.157319 (E_RNA) where: Base-Base interactions energy: -628.167 where: short stacking energy: -270.215 Base-Backbone interact. energy: -1.109 local terms energy: -288.881538 where: bonds (distance) C4'-P energy: -55.126 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -63.181 flat angles P-C4'-P energy: -45.711 tors. eta vs tors. theta energy: -73.781 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1069.714909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.714909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.714909 (E_RNA) where: Base-Base interactions energy: -611.801 where: short stacking energy: -260.058 Base-Backbone interact. energy: -0.175 local terms energy: -313.739430 where: bonds (distance) C4'-P energy: -61.786 bonds (distance) P-C4' energy: -58.087 flat angles C4'-P-C4' energy: -62.160 flat angles P-C4'-P energy: -47.422 tors. eta vs tors. theta energy: -84.284 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1025.605860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.605860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.605860 (E_RNA) where: Base-Base interactions energy: -601.995 where: short stacking energy: -282.181 Base-Backbone interact. energy: -0.660 local terms energy: -278.950240 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -51.365 flat angles C4'-P-C4' energy: -60.164 flat angles P-C4'-P energy: -40.041 tors. eta vs tors. theta energy: -79.414 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -982.487217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.487217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.087217 (E_RNA) where: Base-Base interactions energy: -549.317 where: short stacking energy: -254.227 Base-Backbone interact. energy: -0.002 local terms energy: -292.768362 where: bonds (distance) C4'-P energy: -52.691 bonds (distance) P-C4' energy: -60.905 flat angles C4'-P-C4' energy: -67.571 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -75.714 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -933.237660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.237660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.837660 (E_RNA) where: Base-Base interactions energy: -530.136 where: short stacking energy: -237.908 Base-Backbone interact. energy: -0.703 local terms energy: -261.999130 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -57.448 flat angles C4'-P-C4' energy: -61.609 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -70.902 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -888.060142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.060142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.860142 (E_RNA) where: Base-Base interactions energy: -489.890 where: short stacking energy: -206.455 Base-Backbone interact. energy: -1.285 local terms energy: -254.684899 where: bonds (distance) C4'-P energy: -47.692 bonds (distance) P-C4' energy: -50.877 flat angles C4'-P-C4' energy: -65.271 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -60.063 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -832.030694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.030694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.830694 (E_RNA) where: Base-Base interactions energy: -459.157 where: short stacking energy: -207.887 Base-Backbone interact. energy: 0.990 local terms energy: -231.663758 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -46.067 flat angles C4'-P-C4' energy: -58.693 flat angles P-C4'-P energy: -39.088 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -823.281524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.281524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.681524 (E_RNA) where: Base-Base interactions energy: -454.320 where: short stacking energy: -174.027 Base-Backbone interact. energy: -0.474 local terms energy: -229.887143 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -57.554 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -776.693080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.693080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.493080 (E_RNA) where: Base-Base interactions energy: -426.649 where: short stacking energy: -189.379 Base-Backbone interact. energy: -1.070 local terms energy: -206.774061 where: bonds (distance) C4'-P energy: -34.328 bonds (distance) P-C4' energy: -57.839 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -742.840508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.840508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.240508 (E_RNA) where: Base-Base interactions energy: -382.682 where: short stacking energy: -148.881 Base-Backbone interact. energy: -0.938 local terms energy: -220.620075 where: bonds (distance) C4'-P energy: -49.443 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -44.511 tors. eta vs tors. theta energy: -30.753 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1074.994659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.994659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.794659 (E_RNA) where: Base-Base interactions energy: -623.671 where: short stacking energy: -273.617 Base-Backbone interact. energy: -2.630 local terms energy: -306.492715 where: bonds (distance) C4'-P energy: -65.757 bonds (distance) P-C4' energy: -55.009 flat angles C4'-P-C4' energy: -64.678 flat angles P-C4'-P energy: -41.149 tors. eta vs tors. theta energy: -79.900 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1061.369990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.369990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.169990 (E_RNA) where: Base-Base interactions energy: -618.277 where: short stacking energy: -274.507 Base-Backbone interact. energy: -3.184 local terms energy: -297.709376 where: bonds (distance) C4'-P energy: -56.237 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -68.121 flat angles P-C4'-P energy: -48.397 tors. eta vs tors. theta energy: -78.859 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1002.820549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.820549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.220549 (E_RNA) where: Base-Base interactions energy: -573.763 where: short stacking energy: -256.262 Base-Backbone interact. energy: -1.206 local terms energy: -289.251379 where: bonds (distance) C4'-P energy: -58.043 bonds (distance) P-C4' energy: -52.350 flat angles C4'-P-C4' energy: -61.551 flat angles P-C4'-P energy: -37.291 tors. eta vs tors. theta energy: -80.016 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -973.396767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.396767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.996767 (E_RNA) where: Base-Base interactions energy: -553.680 where: short stacking energy: -251.210 Base-Backbone interact. energy: -0.324 local terms energy: -278.992738 where: bonds (distance) C4'-P energy: -47.933 bonds (distance) P-C4' energy: -62.785 flat angles C4'-P-C4' energy: -58.956 flat angles P-C4'-P energy: -38.182 tors. eta vs tors. theta energy: -71.136 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -923.688057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.688057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.888057 (E_RNA) where: Base-Base interactions energy: -511.049 where: short stacking energy: -224.122 Base-Backbone interact. energy: 0.152 local terms energy: -275.991529 where: bonds (distance) C4'-P energy: -61.772 bonds (distance) P-C4' energy: -55.019 flat angles C4'-P-C4' energy: -61.885 flat angles P-C4'-P energy: -42.921 tors. eta vs tors. theta energy: -54.395 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -906.541246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.541246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.341246 (E_RNA) where: Base-Base interactions energy: -510.888 where: short stacking energy: -212.215 Base-Backbone interact. energy: -0.904 local terms energy: -252.548793 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -57.942 flat angles C4'-P-C4' energy: -55.836 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -64.611 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -834.808749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.808749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.408749 (E_RNA) where: Base-Base interactions energy: -456.928 where: short stacking energy: -191.879 Base-Backbone interact. energy: 2.282 local terms energy: -239.762610 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -56.502 flat angles C4'-P-C4' energy: -51.141 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -53.554 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -792.765453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.765453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.365453 (E_RNA) where: Base-Base interactions energy: -433.683 where: short stacking energy: -185.527 Base-Backbone interact. energy: 5.159 local terms energy: -223.842388 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -54.440 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -765.884593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.884593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.284593 (E_RNA) where: Base-Base interactions energy: -410.369 where: short stacking energy: -168.347 Base-Backbone interact. energy: -1.374 local terms energy: -215.541691 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -59.826 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -41.492 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -742.557631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.557631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.957631 (E_RNA) where: Base-Base interactions energy: -391.776 where: short stacking energy: -166.859 Base-Backbone interact. energy: -0.583 local terms energy: -220.598507 where: bonds (distance) C4'-P energy: -49.598 bonds (distance) P-C4' energy: -50.851 flat angles C4'-P-C4' energy: -47.022 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1076.734418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.734418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.734418 (E_RNA) where: Base-Base interactions energy: -631.769 where: short stacking energy: -295.784 Base-Backbone interact. energy: -0.700 local terms energy: -300.266247 where: bonds (distance) C4'-P energy: -54.700 bonds (distance) P-C4' energy: -60.320 flat angles C4'-P-C4' energy: -63.598 flat angles P-C4'-P energy: -44.378 tors. eta vs tors. theta energy: -77.270 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1059.388919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.388919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.388919 (E_RNA) where: Base-Base interactions energy: -615.127 where: short stacking energy: -260.077 Base-Backbone interact. energy: -1.178 local terms energy: -299.084127 where: bonds (distance) C4'-P energy: -56.301 bonds (distance) P-C4' energy: -61.549 flat angles C4'-P-C4' energy: -67.195 flat angles P-C4'-P energy: -37.415 tors. eta vs tors. theta energy: -76.625 Dist. restrs. and SS energy: -144.000 (S_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: 452 Temperature: 1.000000 Total energy: -1016.644125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.644125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.444125 (E_RNA) where: Base-Base interactions energy: -577.823 where: short stacking energy: -254.300 Base-Backbone interact. energy: 6.135 local terms energy: -302.755599 where: bonds (distance) C4'-P energy: -63.325 bonds (distance) P-C4' energy: -60.751 flat angles C4'-P-C4' energy: -64.356 flat angles P-C4'-P energy: -38.384 tors. eta vs tors. theta energy: -75.940 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -975.208740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.208740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.008740 (E_RNA) where: Base-Base interactions energy: -560.494 where: short stacking energy: -230.152 Base-Backbone interact. energy: -1.219 local terms energy: -271.295305 where: bonds (distance) C4'-P energy: -54.803 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -59.519 flat angles P-C4'-P energy: -46.424 tors. eta vs tors. theta energy: -72.620 Dist. restrs. and SS energy: -142.200 (S_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: 452 Temperature: 1.100000 Total energy: -926.819361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.819361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.419361 (E_RNA) where: Base-Base interactions energy: -530.284 where: short stacking energy: -235.598 Base-Backbone interact. energy: -0.898 local terms energy: -255.238174 where: bonds (distance) C4'-P energy: -52.430 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -54.860 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -72.740 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -857.120616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.120616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.120616 (E_RNA) where: Base-Base interactions energy: -461.476 where: short stacking energy: -182.925 Base-Backbone interact. energy: -0.689 local terms energy: -250.955564 where: bonds (distance) C4'-P energy: -50.353 bonds (distance) P-C4' energy: -62.859 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -38.489 tors. eta vs tors. theta energy: -52.848 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -861.274913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.274913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.074913 (E_RNA) where: Base-Base interactions energy: -486.963 where: short stacking energy: -212.756 Base-Backbone interact. energy: 0.267 local terms energy: -232.378912 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -41.320 flat angles C4'-P-C4' energy: -59.216 flat angles P-C4'-P energy: -37.380 tors. eta vs tors. theta energy: -61.336 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -795.620053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.620053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.020053 (E_RNA) where: Base-Base interactions energy: -413.889 where: short stacking energy: -182.801 Base-Backbone interact. energy: 1.830 local terms energy: -244.961640 where: bonds (distance) C4'-P energy: -50.899 bonds (distance) P-C4' energy: -54.419 flat angles C4'-P-C4' energy: -52.042 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -54.301 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -756.838867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.838867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.438867 (E_RNA) where: Base-Base interactions energy: -429.360 where: short stacking energy: -167.697 Base-Backbone interact. energy: -0.252 local terms energy: -186.826587 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -53.501 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -32.021 Dist. restrs. and SS energy: -140.400 (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: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -736.527727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.527727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.127727 (E_RNA) where: Base-Base interactions energy: -394.824 where: short stacking energy: -153.409 Base-Backbone interact. energy: 3.525 local terms energy: -204.828473 where: bonds (distance) C4'-P energy: -50.364 bonds (distance) P-C4' energy: -54.958 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1083.363977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.363977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.363977 (E_RNA) where: Base-Base interactions energy: -639.510 where: short stacking energy: -273.625 Base-Backbone interact. energy: -1.311 local terms energy: -298.543114 where: bonds (distance) C4'-P energy: -61.035 bonds (distance) P-C4' energy: -50.382 flat angles C4'-P-C4' energy: -65.230 flat angles P-C4'-P energy: -44.125 tors. eta vs tors. theta energy: -77.771 Dist. restrs. and SS energy: -144.000 (S_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: -1058.876875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.876875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.876875 (E_RNA) where: Base-Base interactions energy: -625.187 where: short stacking energy: -252.333 Base-Backbone interact. energy: -0.106 local terms energy: -289.583812 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -63.251 flat angles C4'-P-C4' energy: -62.977 flat angles P-C4'-P energy: -43.855 tors. eta vs tors. theta energy: -78.604 Dist. restrs. and SS energy: -144.000 (S_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: 453 Temperature: 1.000000 Total energy: -991.128120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.128120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.128120 (E_RNA) where: Base-Base interactions energy: -557.248 where: short stacking energy: -251.294 Base-Backbone interact. energy: -1.006 local terms energy: -288.873756 where: bonds (distance) C4'-P energy: -55.093 bonds (distance) P-C4' energy: -64.682 flat angles C4'-P-C4' energy: -60.047 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -75.724 Dist. restrs. and SS energy: -144.000 (S_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: 453 Temperature: 1.050000 Total energy: -996.885846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.885846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.685846 (E_RNA) where: Base-Base interactions energy: -581.469 where: short stacking energy: -253.833 Base-Backbone interact. energy: 0.887 local terms energy: -274.104363 where: bonds (distance) C4'-P energy: -47.858 bonds (distance) P-C4' energy: -60.859 flat angles C4'-P-C4' energy: -57.463 flat angles P-C4'-P energy: -36.342 tors. eta vs tors. theta energy: -71.582 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -917.388436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.388436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.388436 (E_RNA) where: Base-Base interactions energy: -504.996 where: short stacking energy: -226.340 Base-Backbone interact. energy: -1.212 local terms energy: -267.181068 where: bonds (distance) C4'-P energy: -48.887 bonds (distance) P-C4' energy: -54.084 flat angles C4'-P-C4' energy: -63.371 flat angles P-C4'-P energy: -39.886 tors. eta vs tors. theta energy: -60.953 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -887.320265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.320265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.320265 (E_RNA) where: Base-Base interactions energy: -491.166 where: short stacking energy: -209.000 Base-Backbone interact. energy: -0.812 local terms energy: -251.341983 where: bonds (distance) C4'-P energy: -52.647 bonds (distance) P-C4' energy: -52.837 flat angles C4'-P-C4' energy: -50.954 flat angles P-C4'-P energy: -41.526 tors. eta vs tors. theta energy: -53.378 Dist. restrs. and SS energy: -144.000 (S_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: 453 Temperature: 1.200000 Total energy: -850.174456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.174456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.774456 (E_RNA) where: Base-Base interactions energy: -494.145 where: short stacking energy: -210.588 Base-Backbone interact. energy: -0.583 local terms energy: -215.046743 where: bonds (distance) C4'-P energy: -50.754 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -42.594 tors. eta vs tors. theta energy: -52.795 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -785.294294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.294294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.894294 (E_RNA) where: Base-Base interactions energy: -415.127 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.212 local terms energy: -229.555405 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -53.497 flat angles C4'-P-C4' energy: -62.463 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -773.279693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.279693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.079693 (E_RNA) where: Base-Base interactions energy: -417.959 where: short stacking energy: -173.552 Base-Backbone interact. energy: -0.456 local terms energy: -221.664233 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -48.945 flat angles C4'-P-C4' energy: -48.235 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -757.126525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.126525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.526525 (E_RNA) where: Base-Base interactions energy: -405.519 where: short stacking energy: -169.250 Base-Backbone interact. energy: -0.515 local terms energy: -212.493302 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -51.593 flat angles C4'-P-C4' energy: -53.062 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1085.890408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.890408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.690408 (E_RNA) where: Base-Base interactions energy: -630.231 where: short stacking energy: -290.677 Base-Backbone interact. energy: -0.998 local terms energy: -312.461151 where: bonds (distance) C4'-P energy: -61.032 bonds (distance) P-C4' energy: -59.063 flat angles C4'-P-C4' energy: -64.175 flat angles P-C4'-P energy: -41.736 tors. eta vs tors. theta energy: -86.455 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1040.653675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.653675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.653675 (E_RNA) where: Base-Base interactions energy: -610.188 where: short stacking energy: -266.069 Base-Backbone interact. energy: -0.560 local terms energy: -285.905678 where: bonds (distance) C4'-P energy: -56.745 bonds (distance) P-C4' energy: -64.242 flat angles C4'-P-C4' energy: -53.699 flat angles P-C4'-P energy: -44.735 tors. eta vs tors. theta energy: -66.486 Dist. restrs. and SS energy: -144.000 (S_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: 454 Temperature: 1.000000 Total energy: -1005.235894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.235894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.235894 (E_RNA) where: Base-Base interactions energy: -577.927 where: short stacking energy: -246.201 Base-Backbone interact. energy: -1.496 local terms energy: -281.812761 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -55.063 flat angles C4'-P-C4' energy: -61.787 flat angles P-C4'-P energy: -44.203 tors. eta vs tors. theta energy: -72.418 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -974.225371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.225371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.825371 (E_RNA) where: Base-Base interactions energy: -534.968 where: short stacking energy: -215.780 Base-Backbone interact. energy: -0.462 local terms energy: -298.394751 where: bonds (distance) C4'-P energy: -60.215 bonds (distance) P-C4' energy: -62.385 flat angles C4'-P-C4' energy: -58.929 flat angles P-C4'-P energy: -42.232 tors. eta vs tors. theta energy: -74.634 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -938.200388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.200388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.800388 (E_RNA) where: Base-Base interactions energy: -517.264 where: short stacking energy: -232.193 Base-Backbone interact. energy: 0.243 local terms energy: -280.779736 where: bonds (distance) C4'-P energy: -52.220 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -63.195 flat angles P-C4'-P energy: -42.738 tors. eta vs tors. theta energy: -73.659 Dist. restrs. and SS energy: -140.400 (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: 454 Temperature: 1.150000 Total energy: -899.338673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.338673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.138673 (E_RNA) where: Base-Base interactions energy: -514.621 where: short stacking energy: -230.671 Base-Backbone interact. energy: 0.454 local terms energy: -242.971588 where: bonds (distance) C4'-P energy: -47.948 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -64.133 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -827.528526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.528526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.928526 (E_RNA) where: Base-Base interactions energy: -455.151 where: short stacking energy: -195.530 Base-Backbone interact. energy: -0.916 local terms energy: -232.861539 where: bonds (distance) C4'-P energy: -51.027 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -59.521 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -811.060391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.060391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.860391 (E_RNA) where: Base-Base interactions energy: -458.077 where: short stacking energy: -196.773 Base-Backbone interact. energy: -0.833 local terms energy: -209.950725 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -772.075902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.075902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.875902 (E_RNA) where: Base-Base interactions energy: -420.987 where: short stacking energy: -177.570 Base-Backbone interact. energy: -1.665 local terms energy: -207.224656 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -48.235 flat angles P-C4'-P energy: -44.268 tors. eta vs tors. theta energy: -42.923 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -747.505292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.505292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.105292 (E_RNA) where: Base-Base interactions energy: -387.496 where: short stacking energy: -151.198 Base-Backbone interact. energy: -0.600 local terms energy: -219.009431 where: bonds (distance) C4'-P energy: -50.587 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -50.943 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1087.144422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.144422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.944422 (E_RNA) where: Base-Base interactions energy: -637.068 where: short stacking energy: -295.601 Base-Backbone interact. energy: -1.456 local terms energy: -306.420155 where: bonds (distance) C4'-P energy: -55.885 bonds (distance) P-C4' energy: -52.206 flat angles C4'-P-C4' energy: -63.769 flat angles P-C4'-P energy: -45.552 tors. eta vs tors. theta energy: -89.008 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1046.403977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.403977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.403977 (E_RNA) where: Base-Base interactions energy: -607.863 where: short stacking energy: -264.416 Base-Backbone interact. energy: -1.051 local terms energy: -293.489783 where: bonds (distance) C4'-P energy: -56.805 bonds (distance) P-C4' energy: -56.973 flat angles C4'-P-C4' energy: -65.228 flat angles P-C4'-P energy: -43.779 tors. eta vs tors. theta energy: -70.705 Dist. restrs. and SS energy: -144.000 (S_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: 455 Temperature: 1.000000 Total energy: -1004.367852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.367852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.167852 (E_RNA) where: Base-Base interactions energy: -585.965 where: short stacking energy: -263.545 Base-Backbone interact. energy: 0.865 local terms energy: -277.067943 where: bonds (distance) C4'-P energy: -52.724 bonds (distance) P-C4' energy: -57.862 flat angles C4'-P-C4' energy: -60.689 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -73.024 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -987.954521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.954521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.754521 (E_RNA) where: Base-Base interactions energy: -551.597 where: short stacking energy: -234.216 Base-Backbone interact. energy: -0.846 local terms energy: -293.310852 where: bonds (distance) C4'-P energy: -52.599 bonds (distance) P-C4' energy: -60.197 flat angles C4'-P-C4' energy: -63.372 flat angles P-C4'-P energy: -41.669 tors. eta vs tors. theta energy: -75.474 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -930.492082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.492082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.292082 (E_RNA) where: Base-Base interactions energy: -517.481 where: short stacking energy: -226.932 Base-Backbone interact. energy: -0.620 local terms energy: -270.190997 where: bonds (distance) C4'-P energy: -52.663 bonds (distance) P-C4' energy: -52.862 flat angles C4'-P-C4' energy: -59.804 flat angles P-C4'-P energy: -38.395 tors. eta vs tors. theta energy: -66.467 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -889.098641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.098641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.698641 (E_RNA) where: Base-Base interactions energy: -484.755 where: short stacking energy: -205.664 Base-Backbone interact. energy: -0.513 local terms energy: -263.430538 where: bonds (distance) C4'-P energy: -50.902 bonds (distance) P-C4' energy: -58.900 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -67.141 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -851.160372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.160372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.160372 (E_RNA) where: Base-Base interactions energy: -466.058 where: short stacking energy: -218.167 Base-Backbone interact. energy: 2.969 local terms energy: -244.071144 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -62.238 flat angles C4'-P-C4' energy: -52.443 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -797.926785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.926785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.726785 (E_RNA) where: Base-Base interactions energy: -421.156 where: short stacking energy: -175.404 Base-Backbone interact. energy: 0.606 local terms energy: -235.177131 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -48.983 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -772.036608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.036608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.836608 (E_RNA) where: Base-Base interactions energy: -425.717 where: short stacking energy: -186.953 Base-Backbone interact. energy: 1.760 local terms energy: -205.879533 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -52.192 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -767.799361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.799361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.599361 (E_RNA) where: Base-Base interactions energy: -420.073 where: short stacking energy: -164.618 Base-Backbone interact. energy: -0.125 local terms energy: -205.401371 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -42.900 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1075.511631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.511631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.311631 (E_RNA) where: Base-Base interactions energy: -631.120 where: short stacking energy: -283.301 Base-Backbone interact. energy: 2.842 local terms energy: -305.034050 where: bonds (distance) C4'-P energy: -61.904 bonds (distance) P-C4' energy: -55.649 flat angles C4'-P-C4' energy: -66.053 flat angles P-C4'-P energy: -36.144 tors. eta vs tors. theta energy: -85.284 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1027.385597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.385597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.385597 (E_RNA) where: Base-Base interactions energy: -599.456 where: short stacking energy: -259.037 Base-Backbone interact. energy: -0.675 local terms energy: -283.254128 where: bonds (distance) C4'-P energy: -59.120 bonds (distance) P-C4' energy: -59.550 flat angles C4'-P-C4' energy: -55.955 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -72.772 Dist. restrs. and SS energy: -144.000 (S_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: 456 Temperature: 1.000000 Total energy: -1008.562103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.562103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.562103 (E_RNA) where: Base-Base interactions energy: -592.201 where: short stacking energy: -257.808 Base-Backbone interact. energy: -0.390 local terms energy: -271.971220 where: bonds (distance) C4'-P energy: -60.807 bonds (distance) P-C4' energy: -49.330 flat angles C4'-P-C4' energy: -54.809 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -76.199 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -984.380645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.380645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.380645 (E_RNA) where: Base-Base interactions energy: -551.724 where: short stacking energy: -251.458 Base-Backbone interact. energy: -0.371 local terms energy: -288.286096 where: bonds (distance) C4'-P energy: -47.904 bonds (distance) P-C4' energy: -62.844 flat angles C4'-P-C4' energy: -67.134 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -74.719 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -931.505932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.505932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.905932 (E_RNA) where: Base-Base interactions energy: -512.561 where: short stacking energy: -237.887 Base-Backbone interact. energy: 1.301 local terms energy: -281.646252 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -63.187 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -44.495 tors. eta vs tors. theta energy: -74.565 Dist. restrs. and SS energy: -138.600 (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: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -905.339637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.339637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.739637 (E_RNA) where: Base-Base interactions energy: -506.293 where: short stacking energy: -230.665 Base-Backbone interact. energy: 0.697 local terms energy: -261.143490 where: bonds (distance) C4'-P energy: -53.726 bonds (distance) P-C4' energy: -54.801 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -70.683 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -843.381168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.381168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.181168 (E_RNA) where: Base-Base interactions energy: -454.989 where: short stacking energy: -193.410 Base-Backbone interact. energy: -0.285 local terms energy: -245.906447 where: bonds (distance) C4'-P energy: -50.966 bonds (distance) P-C4' energy: -58.942 flat angles C4'-P-C4' energy: -52.854 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -54.608 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -794.603559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.603559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.403559 (E_RNA) where: Base-Base interactions energy: -430.634 where: short stacking energy: -180.112 Base-Backbone interact. energy: 0.966 local terms energy: -222.735637 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -50.386 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -37.793 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -766.890361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.890361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.890361 (E_RNA) where: Base-Base interactions energy: -404.861 where: short stacking energy: -165.105 Base-Backbone interact. energy: -0.499 local terms energy: -217.530234 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -38.847 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -753.230821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.230821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.030821 (E_RNA) where: Base-Base interactions energy: -392.192 where: short stacking energy: -173.627 Base-Backbone interact. energy: 1.185 local terms energy: -220.023534 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -61.078 flat angles C4'-P-C4' energy: -51.680 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1072.800821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.800821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.800821 (E_RNA) where: Base-Base interactions energy: -619.660 where: short stacking energy: -282.801 Base-Backbone interact. energy: -0.898 local terms energy: -308.243515 where: bonds (distance) C4'-P energy: -59.007 bonds (distance) P-C4' energy: -60.193 flat angles C4'-P-C4' energy: -62.674 flat angles P-C4'-P energy: -42.369 tors. eta vs tors. theta energy: -84.001 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1040.128904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.128904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.928904 (E_RNA) where: Base-Base interactions energy: -601.922 where: short stacking energy: -254.245 Base-Backbone interact. energy: -2.748 local terms energy: -293.259480 where: bonds (distance) C4'-P energy: -59.454 bonds (distance) P-C4' energy: -56.994 flat angles C4'-P-C4' energy: -63.000 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -73.425 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1014.857569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.857569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.657569 (E_RNA) where: Base-Base interactions energy: -575.533 where: short stacking energy: -261.105 Base-Backbone interact. energy: -0.461 local terms energy: -296.663558 where: bonds (distance) C4'-P energy: -54.088 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -69.463 flat angles P-C4'-P energy: -46.734 tors. eta vs tors. theta energy: -78.100 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -988.990710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.990710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.790710 (E_RNA) where: Base-Base interactions energy: -568.103 where: short stacking energy: -243.683 Base-Backbone interact. energy: -0.883 local terms energy: -277.804789 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -55.608 flat angles C4'-P-C4' energy: -63.148 flat angles P-C4'-P energy: -40.989 tors. eta vs tors. theta energy: -74.278 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -938.908889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.908889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.508889 (E_RNA) where: Base-Base interactions energy: -529.570 where: short stacking energy: -228.971 Base-Backbone interact. energy: -0.241 local terms energy: -268.698014 where: bonds (distance) C4'-P energy: -48.187 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -63.582 flat angles P-C4'-P energy: -39.922 tors. eta vs tors. theta energy: -66.823 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -882.509097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.509097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.309097 (E_RNA) where: Base-Base interactions energy: -502.367 where: short stacking energy: -224.887 Base-Backbone interact. energy: 1.213 local terms energy: -239.154287 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -66.809 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -882.732304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.732304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.732304 (E_RNA) where: Base-Base interactions energy: -508.644 where: short stacking energy: -219.593 Base-Backbone interact. energy: -0.353 local terms energy: -229.735736 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -45.444 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -61.078 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -769.818262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.818262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.818262 (E_RNA) where: Base-Base interactions energy: -405.220 where: short stacking energy: -167.035 Base-Backbone interact. energy: -1.140 local terms energy: -219.458500 where: bonds (distance) C4'-P energy: -47.162 bonds (distance) P-C4' energy: -51.985 flat angles C4'-P-C4' energy: -43.497 flat angles P-C4'-P energy: -39.289 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: -144.000 (S_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: 457 Temperature: 1.300000 Total energy: -767.531597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.531597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.731597 (E_RNA) where: Base-Base interactions energy: -400.404 where: short stacking energy: -151.412 Base-Backbone interact. energy: 2.122 local terms energy: -232.449682 where: bonds (distance) C4'-P energy: -53.744 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -35.148 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -762.623432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.623432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.023432 (E_RNA) where: Base-Base interactions energy: -407.017 where: short stacking energy: -166.473 Base-Backbone interact. energy: -0.311 local terms energy: -216.695169 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -59.400 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -36.620 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1081.795115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.795115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.795115 (E_RNA) where: Base-Base interactions energy: -637.999 where: short stacking energy: -278.133 Base-Backbone interact. energy: 0.036 local terms energy: -299.831631 where: bonds (distance) C4'-P energy: -55.887 bonds (distance) P-C4' energy: -55.807 flat angles C4'-P-C4' energy: -60.244 flat angles P-C4'-P energy: -43.448 tors. eta vs tors. theta energy: -84.446 Dist. restrs. and SS energy: -144.000 (S_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: 458 Temperature: 0.950000 Total energy: -1027.455956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.455956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.455956 (E_RNA) where: Base-Base interactions energy: -591.000 where: short stacking energy: -263.884 Base-Backbone interact. energy: 0.260 local terms energy: -292.715678 where: bonds (distance) C4'-P energy: -56.442 bonds (distance) P-C4' energy: -55.673 flat angles C4'-P-C4' energy: -61.655 flat angles P-C4'-P energy: -45.919 tors. eta vs tors. theta energy: -73.027 Dist. restrs. and SS energy: -144.000 (S_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: 458 Temperature: 1.000000 Total energy: -1041.063503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.063503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.063503 (E_RNA) where: Base-Base interactions energy: -583.413 where: short stacking energy: -276.445 Base-Backbone interact. energy: -0.561 local terms energy: -313.090010 where: bonds (distance) C4'-P energy: -55.155 bonds (distance) P-C4' energy: -58.904 flat angles C4'-P-C4' energy: -61.419 flat angles P-C4'-P energy: -48.969 tors. eta vs tors. theta energy: -88.643 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -971.989051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.989051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.589051 (E_RNA) where: Base-Base interactions energy: -560.475 where: short stacking energy: -240.845 Base-Backbone interact. energy: -0.342 local terms energy: -270.771642 where: bonds (distance) C4'-P energy: -56.577 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -56.880 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -74.494 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -919.426170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.426170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.026170 (E_RNA) where: Base-Base interactions energy: -526.701 where: short stacking energy: -222.246 Base-Backbone interact. energy: 1.026 local terms energy: -253.351945 where: bonds (distance) C4'-P energy: -50.545 bonds (distance) P-C4' energy: -60.914 flat angles C4'-P-C4' energy: -48.397 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -62.736 Dist. restrs. and SS energy: -140.400 (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: 458 Temperature: 1.150000 Total energy: -904.714772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.714772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.514772 (E_RNA) where: Base-Base interactions energy: -502.391 where: short stacking energy: -226.407 Base-Backbone interact. energy: -1.340 local terms energy: -258.784094 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -47.728 flat angles C4'-P-C4' energy: -60.946 flat angles P-C4'-P energy: -42.166 tors. eta vs tors. theta energy: -63.611 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -924.289838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.289838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.289838 (E_RNA) where: Base-Base interactions energy: -526.031 where: short stacking energy: -231.516 Base-Backbone interact. energy: -0.483 local terms energy: -253.775670 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -49.684 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -42.608 tors. eta vs tors. theta energy: -63.105 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -808.582615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.582615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.382615 (E_RNA) where: Base-Base interactions energy: -442.897 where: short stacking energy: -182.018 Base-Backbone interact. energy: -0.801 local terms energy: -222.684737 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -54.324 flat angles P-C4'-P energy: -39.103 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -797.298144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.298144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.698144 (E_RNA) where: Base-Base interactions energy: -417.921 where: short stacking energy: -183.730 Base-Backbone interact. energy: 0.520 local terms energy: -241.297332 where: bonds (distance) C4'-P energy: -47.782 bonds (distance) P-C4' energy: -56.600 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -41.692 tors. eta vs tors. theta energy: -44.915 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -760.329190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.329190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.329190 (E_RNA) where: Base-Base interactions energy: -407.740 where: short stacking energy: -160.750 Base-Backbone interact. energy: -1.961 local terms energy: -206.627739 where: bonds (distance) C4'-P energy: -52.617 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: -144.000 (S_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: 459 Temperature: 0.900000 Total energy: -1089.456691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.456691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.256691 (E_RNA) where: Base-Base interactions energy: -625.321 where: short stacking energy: -283.655 Base-Backbone interact. energy: -1.199 local terms energy: -320.737005 where: bonds (distance) C4'-P energy: -66.794 bonds (distance) P-C4' energy: -60.026 flat angles C4'-P-C4' energy: -67.172 flat angles P-C4'-P energy: -47.633 tors. eta vs tors. theta energy: -79.112 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1041.058578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.058578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.858578 (E_RNA) where: Base-Base interactions energy: -609.899 where: short stacking energy: -279.273 Base-Backbone interact. energy: -0.344 local terms energy: -288.615420 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -60.522 flat angles C4'-P-C4' energy: -60.295 flat angles P-C4'-P energy: -39.120 tors. eta vs tors. theta energy: -81.525 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1014.751716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.751716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.551716 (E_RNA) where: Base-Base interactions energy: -591.917 where: short stacking energy: -254.723 Base-Backbone interact. energy: -0.017 local terms energy: -280.617863 where: bonds (distance) C4'-P energy: -57.741 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -56.718 flat angles P-C4'-P energy: -45.464 tors. eta vs tors. theta energy: -70.179 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -965.889198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.889198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.689198 (E_RNA) where: Base-Base interactions energy: -533.464 where: short stacking energy: -225.143 Base-Backbone interact. energy: -0.239 local terms energy: -289.985954 where: bonds (distance) C4'-P energy: -48.410 bonds (distance) P-C4' energy: -65.771 flat angles C4'-P-C4' energy: -56.309 flat angles P-C4'-P energy: -43.061 tors. eta vs tors. theta energy: -76.435 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -897.372047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.372047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.372047 (E_RNA) where: Base-Base interactions energy: -500.630 where: short stacking energy: -221.155 Base-Backbone interact. energy: -0.301 local terms energy: -252.440547 where: bonds (distance) C4'-P energy: -46.466 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -56.960 flat angles P-C4'-P energy: -38.371 tors. eta vs tors. theta energy: -63.940 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -880.417697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.417697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.017697 (E_RNA) where: Base-Base interactions energy: -495.140 where: short stacking energy: -218.484 Base-Backbone interact. energy: -0.365 local terms energy: -244.512029 where: bonds (distance) C4'-P energy: -51.997 bonds (distance) P-C4' energy: -52.270 flat angles C4'-P-C4' energy: -54.168 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -56.652 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -874.933382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.933382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.333382 (E_RNA) where: Base-Base interactions energy: -504.389 where: short stacking energy: -224.728 Base-Backbone interact. energy: -1.375 local terms energy: -230.569255 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -50.261 flat angles P-C4'-P energy: -39.339 tors. eta vs tors. theta energy: -58.003 Dist. restrs. and SS energy: -138.600 (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: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -838.966184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.966184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.766184 (E_RNA) where: Base-Base interactions energy: -444.236 where: short stacking energy: -187.687 Base-Backbone interact. energy: -0.535 local terms energy: -251.995119 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -51.728 flat angles C4'-P-C4' energy: -58.458 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -62.376 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -780.219386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.219386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.219386 (E_RNA) where: Base-Base interactions energy: -426.771 where: short stacking energy: -182.269 Base-Backbone interact. energy: -0.628 local terms energy: -217.820653 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -57.797 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: -135.000 (S_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: 459 Temperature: 1.350000 Total energy: -753.465545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.465545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.265545 (E_RNA) where: Base-Base interactions energy: -387.377 where: short stacking energy: -157.290 Base-Backbone interact. energy: -1.081 local terms energy: -222.807977 where: bonds (distance) C4'-P energy: -48.636 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -53.975 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -32.483 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1092.836595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.836595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.836595 (E_RNA) where: Base-Base interactions energy: -642.921 where: short stacking energy: -287.476 Base-Backbone interact. energy: -1.002 local terms energy: -304.913641 where: bonds (distance) C4'-P energy: -56.037 bonds (distance) P-C4' energy: -55.373 flat angles C4'-P-C4' energy: -61.132 flat angles P-C4'-P energy: -47.305 tors. eta vs tors. theta energy: -85.066 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1046.292497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.292497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.092497 (E_RNA) where: Base-Base interactions energy: -608.077 where: short stacking energy: -267.639 Base-Backbone interact. energy: -1.091 local terms energy: -294.924361 where: bonds (distance) C4'-P energy: -57.386 bonds (distance) P-C4' energy: -49.725 flat angles C4'-P-C4' energy: -58.359 flat angles P-C4'-P energy: -47.836 tors. eta vs tors. theta energy: -81.618 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1022.517426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.517426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.317426 (E_RNA) where: Base-Base interactions energy: -601.022 where: short stacking energy: -264.426 Base-Backbone interact. energy: 0.537 local terms energy: -279.832179 where: bonds (distance) C4'-P energy: -54.277 bonds (distance) P-C4' energy: -61.306 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -75.044 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -976.387557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.387557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.387557 (E_RNA) where: Base-Base interactions energy: -561.171 where: short stacking energy: -235.127 Base-Backbone interact. energy: 3.229 local terms energy: -274.445987 where: bonds (distance) C4'-P energy: -59.234 bonds (distance) P-C4' energy: -51.217 flat angles C4'-P-C4' energy: -53.986 flat angles P-C4'-P energy: -41.009 tors. eta vs tors. theta energy: -69.000 Dist. restrs. and SS energy: -144.000 (S_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: -909.088437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.088437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.088437 (E_RNA) where: Base-Base interactions energy: -498.113 where: short stacking energy: -220.869 Base-Backbone interact. energy: 0.053 local terms energy: -267.029094 where: bonds (distance) C4'-P energy: -53.160 bonds (distance) P-C4' energy: -53.706 flat angles C4'-P-C4' energy: -55.351 flat angles P-C4'-P energy: -42.247 tors. eta vs tors. theta energy: -62.565 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -858.486075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.486075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.286075 (E_RNA) where: Base-Base interactions energy: -470.183 where: short stacking energy: -208.454 Base-Backbone interact. energy: 0.927 local terms energy: -247.030514 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -46.301 tors. eta vs tors. theta energy: -52.841 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -868.411241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.411241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.011241 (E_RNA) where: Base-Base interactions energy: -500.266 where: short stacking energy: -234.406 Base-Backbone interact. energy: -0.269 local terms energy: -227.476253 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -65.202 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -845.194064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.194064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.794064 (E_RNA) where: Base-Base interactions energy: -461.852 where: short stacking energy: -198.894 Base-Backbone interact. energy: -0.880 local terms energy: -242.061805 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -51.129 flat angles P-C4'-P energy: -38.897 tors. eta vs tors. theta energy: -53.760 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -785.923130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.923130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.323130 (E_RNA) where: Base-Base interactions energy: -434.531 where: short stacking energy: -165.410 Base-Backbone interact. energy: 2.235 local terms energy: -215.027155 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -54.157 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -41.230 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -727.149330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.149330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.349330 (E_RNA) where: Base-Base interactions energy: -395.609 where: short stacking energy: -166.393 Base-Backbone interact. energy: -0.467 local terms energy: -194.273135 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -40.360 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1091.344756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.344756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.144756 (E_RNA) where: Base-Base interactions energy: -634.828 where: short stacking energy: -291.343 Base-Backbone interact. energy: -1.162 local terms energy: -313.155326 where: bonds (distance) C4'-P energy: -56.555 bonds (distance) P-C4' energy: -59.228 flat angles C4'-P-C4' energy: -64.290 flat angles P-C4'-P energy: -46.809 tors. eta vs tors. theta energy: -86.273 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1061.945444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.945444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.545444 (E_RNA) where: Base-Base interactions energy: -613.823 where: short stacking energy: -257.522 Base-Backbone interact. energy: -0.567 local terms energy: -307.156153 where: bonds (distance) C4'-P energy: -59.708 bonds (distance) P-C4' energy: -58.171 flat angles C4'-P-C4' energy: -63.957 flat angles P-C4'-P energy: -49.152 tors. eta vs tors. theta energy: -76.168 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1020.705158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.705158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.505158 (E_RNA) where: Base-Base interactions energy: -590.669 where: short stacking energy: -264.717 Base-Backbone interact. energy: -1.230 local terms energy: -286.606327 where: bonds (distance) C4'-P energy: -49.674 bonds (distance) P-C4' energy: -58.591 flat angles C4'-P-C4' energy: -55.285 flat angles P-C4'-P energy: -44.905 tors. eta vs tors. theta energy: -78.151 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -964.755150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.755150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.155150 (E_RNA) where: Base-Base interactions energy: -554.973 where: short stacking energy: -250.628 Base-Backbone interact. energy: -0.369 local terms energy: -270.813075 where: bonds (distance) C4'-P energy: -54.251 bonds (distance) P-C4' energy: -58.165 flat angles C4'-P-C4' energy: -55.917 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -70.288 Dist. restrs. and SS energy: -138.600 (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: 461 Temperature: 1.100000 Total energy: -881.952433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.952433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.152433 (E_RNA) where: Base-Base interactions energy: -492.270 where: short stacking energy: -208.541 Base-Backbone interact. energy: -1.404 local terms energy: -251.478295 where: bonds (distance) C4'-P energy: -53.819 bonds (distance) P-C4' energy: -59.673 flat angles C4'-P-C4' energy: -45.317 flat angles P-C4'-P energy: -40.681 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -879.873829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.873829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.673829 (E_RNA) where: Base-Base interactions energy: -497.127 where: short stacking energy: -208.683 Base-Backbone interact. energy: -0.602 local terms energy: -239.944378 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -55.228 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -66.717 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -851.782061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.782061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.782061 (E_RNA) where: Base-Base interactions energy: -455.875 where: short stacking energy: -196.627 Base-Backbone interact. energy: -1.235 local terms energy: -250.671942 where: bonds (distance) C4'-P energy: -52.568 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -53.928 flat angles P-C4'-P energy: -43.709 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -816.908469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.908469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.508469 (E_RNA) where: Base-Base interactions energy: -429.731 where: short stacking energy: -186.047 Base-Backbone interact. energy: 0.421 local terms energy: -247.198457 where: bonds (distance) C4'-P energy: -53.983 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -59.526 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -55.454 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -817.102106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.102106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.502106 (E_RNA) where: Base-Base interactions energy: -453.590 where: short stacking energy: -164.078 Base-Backbone interact. energy: -1.845 local terms energy: -223.067302 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -57.781 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -755.749008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.749008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.549008 (E_RNA) where: Base-Base interactions energy: -406.807 where: short stacking energy: -161.923 Base-Backbone interact. energy: -0.141 local terms energy: -206.600937 where: bonds (distance) C4'-P energy: -47.386 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1078.846902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.846902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.646902 (E_RNA) where: Base-Base interactions energy: -639.931 where: short stacking energy: -282.750 Base-Backbone interact. energy: -0.303 local terms energy: -296.412826 where: bonds (distance) C4'-P energy: -48.917 bonds (distance) P-C4' energy: -67.256 flat angles C4'-P-C4' energy: -54.827 flat angles P-C4'-P energy: -47.193 tors. eta vs tors. theta energy: -78.221 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1066.782680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.782680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.782680 (E_RNA) where: Base-Base interactions energy: -622.105 where: short stacking energy: -290.789 Base-Backbone interact. energy: 0.102 local terms energy: -300.779778 where: bonds (distance) C4'-P energy: -52.996 bonds (distance) P-C4' energy: -55.914 flat angles C4'-P-C4' energy: -56.629 flat angles P-C4'-P energy: -45.894 tors. eta vs tors. theta energy: -89.347 Dist. restrs. and SS energy: -144.000 (S_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: 462 Temperature: 1.000000 Total energy: -981.877378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.877378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.477378 (E_RNA) where: Base-Base interactions energy: -567.127 where: short stacking energy: -252.743 Base-Backbone interact. energy: 0.146 local terms energy: -274.496524 where: bonds (distance) C4'-P energy: -58.957 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -55.517 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -75.139 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1007.392940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.392940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.392940 (E_RNA) where: Base-Base interactions energy: -559.450 where: short stacking energy: -253.529 Base-Backbone interact. energy: -0.297 local terms energy: -303.645932 where: bonds (distance) C4'-P energy: -57.257 bonds (distance) P-C4' energy: -61.868 flat angles C4'-P-C4' energy: -65.645 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -83.973 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -918.924982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.924982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.524982 (E_RNA) where: Base-Base interactions energy: -511.733 where: short stacking energy: -217.275 Base-Backbone interact. energy: 0.652 local terms energy: -267.444220 where: bonds (distance) C4'-P energy: -66.334 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -55.312 flat angles P-C4'-P energy: -39.336 tors. eta vs tors. theta energy: -61.205 Dist. restrs. and SS energy: -140.400 (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: 462 Temperature: 1.150000 Total energy: -900.469672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.469672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.269672 (E_RNA) where: Base-Base interactions energy: -503.158 where: short stacking energy: -206.342 Base-Backbone interact. energy: -0.399 local terms energy: -254.712748 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -54.335 flat angles C4'-P-C4' energy: -61.437 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -66.184 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -830.288284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.288284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.888284 (E_RNA) where: Base-Base interactions energy: -451.149 where: short stacking energy: -209.687 Base-Backbone interact. energy: -0.618 local terms energy: -238.120944 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -54.337 flat angles C4'-P-C4' energy: -54.938 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: -140.400 (S_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: 462 Temperature: 1.250000 Total energy: -797.678233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.678233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.678233 (E_RNA) where: Base-Base interactions energy: -416.205 where: short stacking energy: -177.595 Base-Backbone interact. energy: -0.514 local terms energy: -236.959644 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -50.967 flat angles C4'-P-C4' energy: -59.832 flat angles P-C4'-P energy: -40.187 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: -144.000 (S_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: 462 Temperature: 1.300000 Total energy: -768.401638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.401638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.801638 (E_RNA) where: Base-Base interactions energy: -417.854 where: short stacking energy: -164.617 Base-Backbone interact. energy: 1.742 local terms energy: -213.690138 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -53.447 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -31.469 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -738.278848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.278848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.878848 (E_RNA) where: Base-Base interactions energy: -405.404 where: short stacking energy: -163.559 Base-Backbone interact. energy: 0.535 local terms energy: -193.009374 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -49.348 flat angles C4'-P-C4' energy: -47.346 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -30.606 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1089.044012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.044012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.044012 (E_RNA) where: Base-Base interactions energy: -645.203 where: short stacking energy: -281.970 Base-Backbone interact. energy: 0.721 local terms energy: -300.562140 where: bonds (distance) C4'-P energy: -57.651 bonds (distance) P-C4' energy: -58.445 flat angles C4'-P-C4' energy: -55.758 flat angles P-C4'-P energy: -45.031 tors. eta vs tors. theta energy: -83.676 Dist. restrs. and SS energy: -144.000 (S_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: 463 Temperature: 0.950000 Total energy: -1014.588168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.588168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.188168 (E_RNA) where: Base-Base interactions energy: -581.919 where: short stacking energy: -257.223 Base-Backbone interact. energy: 0.001 local terms energy: -292.269873 where: bonds (distance) C4'-P energy: -55.213 bonds (distance) P-C4' energy: -58.360 flat angles C4'-P-C4' energy: -58.719 flat angles P-C4'-P energy: -41.077 tors. eta vs tors. theta energy: -78.900 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1046.923762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.923762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.523762 (E_RNA) where: Base-Base interactions energy: -605.660 where: short stacking energy: -280.059 Base-Backbone interact. energy: -0.040 local terms energy: -300.823743 where: bonds (distance) C4'-P energy: -56.215 bonds (distance) P-C4' energy: -55.677 flat angles C4'-P-C4' energy: -57.815 flat angles P-C4'-P energy: -48.964 tors. eta vs tors. theta energy: -82.153 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -976.204332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.204332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.004332 (E_RNA) where: Base-Base interactions energy: -553.457 where: short stacking energy: -243.859 Base-Backbone interact. energy: -1.765 local terms energy: -278.782318 where: bonds (distance) C4'-P energy: -58.573 bonds (distance) P-C4' energy: -56.154 flat angles C4'-P-C4' energy: -57.298 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -73.263 Dist. restrs. and SS energy: -142.200 (S_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: 463 Temperature: 1.100000 Total energy: -904.461922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.461922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.461922 (E_RNA) where: Base-Base interactions energy: -522.725 where: short stacking energy: -226.560 Base-Backbone interact. energy: -0.602 local terms energy: -237.134687 where: bonds (distance) C4'-P energy: -42.181 bonds (distance) P-C4' energy: -55.967 flat angles C4'-P-C4' energy: -53.397 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -59.366 Dist. restrs. and SS energy: -144.000 (S_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: 463 Temperature: 1.150000 Total energy: -883.187369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.187369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.987369 (E_RNA) where: Base-Base interactions energy: -487.685 where: short stacking energy: -216.152 Base-Backbone interact. energy: -0.686 local terms energy: -252.617066 where: bonds (distance) C4'-P energy: -51.845 bonds (distance) P-C4' energy: -47.701 flat angles C4'-P-C4' energy: -60.375 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -57.306 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -825.962188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.962188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.962188 (E_RNA) where: Base-Base interactions energy: -428.324 where: short stacking energy: -189.248 Base-Backbone interact. energy: -1.283 local terms energy: -252.354575 where: bonds (distance) C4'-P energy: -53.182 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -62.685 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -54.553 Dist. restrs. and SS energy: -144.000 (S_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: 463 Temperature: 1.250000 Total energy: -800.927038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.927038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.327038 (E_RNA) where: Base-Base interactions energy: -439.652 where: short stacking energy: -191.982 Base-Backbone interact. energy: 0.787 local terms energy: -223.462182 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -54.274 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -55.594 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -777.995701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.995701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.795701 (E_RNA) where: Base-Base interactions energy: -429.510 where: short stacking energy: -177.091 Base-Backbone interact. energy: 0.226 local terms energy: -206.511951 where: bonds (distance) C4'-P energy: -47.271 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -752.979817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.979817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.379817 (E_RNA) where: Base-Base interactions energy: -407.756 where: short stacking energy: -182.768 Base-Backbone interact. energy: 0.374 local terms energy: -206.997935 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1080.555743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.555743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.355743 (E_RNA) where: Base-Base interactions energy: -624.189 where: short stacking energy: -273.089 Base-Backbone interact. energy: -1.728 local terms energy: -312.439006 where: bonds (distance) C4'-P energy: -56.956 bonds (distance) P-C4' energy: -65.506 flat angles C4'-P-C4' energy: -63.778 flat angles P-C4'-P energy: -45.303 tors. eta vs tors. theta energy: -80.895 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1022.898151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.898151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.898151 (E_RNA) where: Base-Base interactions energy: -593.726 where: short stacking energy: -268.213 Base-Backbone interact. energy: -0.741 local terms energy: -284.431194 where: bonds (distance) C4'-P energy: -52.303 bonds (distance) P-C4' energy: -55.937 flat angles C4'-P-C4' energy: -63.343 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -77.890 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1052.522089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.522089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.122089 (E_RNA) where: Base-Base interactions energy: -619.806 where: short stacking energy: -287.966 Base-Backbone interact. energy: -2.585 local terms energy: -289.731283 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -53.391 flat angles C4'-P-C4' energy: -68.178 flat angles P-C4'-P energy: -46.307 tors. eta vs tors. theta energy: -80.578 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -987.363498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.363498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.363498 (E_RNA) where: Base-Base interactions energy: -563.629 where: short stacking energy: -246.701 Base-Backbone interact. energy: -0.725 local terms energy: -279.009406 where: bonds (distance) C4'-P energy: -54.443 bonds (distance) P-C4' energy: -55.906 flat angles C4'-P-C4' energy: -57.289 flat angles P-C4'-P energy: -36.706 tors. eta vs tors. theta energy: -74.665 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -901.413755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.413755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.813755 (E_RNA) where: Base-Base interactions energy: -500.961 where: short stacking energy: -217.465 Base-Backbone interact. energy: 0.531 local terms energy: -262.383830 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -58.509 flat angles P-C4'-P energy: -39.661 tors. eta vs tors. theta energy: -64.403 Dist. restrs. and SS energy: -138.600 (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: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -844.317185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.317185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.517185 (E_RNA) where: Base-Base interactions energy: -463.475 where: short stacking energy: -198.511 Base-Backbone interact. energy: -0.262 local terms energy: -243.779741 where: bonds (distance) C4'-P energy: -51.839 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -38.367 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -832.737164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.737164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.337164 (E_RNA) where: Base-Base interactions energy: -443.524 where: short stacking energy: -185.322 Base-Backbone interact. energy: -0.652 local terms energy: -248.160751 where: bonds (distance) C4'-P energy: -51.743 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -50.038 flat angles P-C4'-P energy: -43.492 tors. eta vs tors. theta energy: -53.763 Dist. restrs. and SS energy: -140.400 (S_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: 464 Temperature: 1.250000 Total energy: -789.415196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.415196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.015196 (E_RNA) where: Base-Base interactions energy: -430.362 where: short stacking energy: -186.868 Base-Backbone interact. energy: 4.476 local terms energy: -223.129855 where: bonds (distance) C4'-P energy: -44.211 bonds (distance) P-C4' energy: -56.030 flat angles C4'-P-C4' energy: -50.038 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -752.397513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.397513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.197513 (E_RNA) where: Base-Base interactions energy: -397.620 where: short stacking energy: -162.512 Base-Backbone interact. energy: -1.008 local terms energy: -211.569766 where: bonds (distance) C4'-P energy: -60.186 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -755.826290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.826290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.626290 (E_RNA) where: Base-Base interactions energy: -408.837 where: short stacking energy: -168.715 Base-Backbone interact. energy: 2.255 local terms energy: -207.044129 where: bonds (distance) C4'-P energy: -52.938 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1071.530827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.530827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.330827 (E_RNA) where: Base-Base interactions energy: -620.315 where: short stacking energy: -269.703 Base-Backbone interact. energy: -1.856 local terms energy: -307.159762 where: bonds (distance) C4'-P energy: -60.509 bonds (distance) P-C4' energy: -52.232 flat angles C4'-P-C4' energy: -71.596 flat angles P-C4'-P energy: -47.226 tors. eta vs tors. theta energy: -75.597 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1046.627698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.627698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.427698 (E_RNA) where: Base-Base interactions energy: -605.328 where: short stacking energy: -271.411 Base-Backbone interact. energy: -1.403 local terms energy: -297.696762 where: bonds (distance) C4'-P energy: -53.193 bonds (distance) P-C4' energy: -52.035 flat angles C4'-P-C4' energy: -61.391 flat angles P-C4'-P energy: -47.095 tors. eta vs tors. theta energy: -83.983 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -997.599323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.599323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.599323 (E_RNA) where: Base-Base interactions energy: -578.999 where: short stacking energy: -252.928 Base-Backbone interact. energy: 2.476 local terms energy: -277.076494 where: bonds (distance) C4'-P energy: -52.672 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -65.103 flat angles P-C4'-P energy: -38.121 tors. eta vs tors. theta energy: -69.060 Dist. restrs. and SS energy: -144.000 (S_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: -986.245685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.245685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.045685 (E_RNA) where: Base-Base interactions energy: -558.322 where: short stacking energy: -254.848 Base-Backbone interact. energy: -1.923 local terms energy: -283.799908 where: bonds (distance) C4'-P energy: -51.969 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -60.641 flat angles P-C4'-P energy: -39.742 tors. eta vs tors. theta energy: -82.668 Dist. restrs. and SS energy: -142.200 (S_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: 465 Temperature: 1.100000 Total energy: -913.234028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.234028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.034028 (E_RNA) where: Base-Base interactions energy: -512.497 where: short stacking energy: -241.800 Base-Backbone interact. energy: -0.322 local terms energy: -258.214929 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -38.184 tors. eta vs tors. theta energy: -73.205 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -890.085339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.085339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.885339 (E_RNA) where: Base-Base interactions energy: -504.074 where: short stacking energy: -214.641 Base-Backbone interact. energy: 0.720 local terms energy: -244.531336 where: bonds (distance) C4'-P energy: -53.565 bonds (distance) P-C4' energy: -52.082 flat angles C4'-P-C4' energy: -57.829 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -54.750 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -857.487979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.487979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.087979 (E_RNA) where: Base-Base interactions energy: -479.970 where: short stacking energy: -205.082 Base-Backbone interact. energy: -0.720 local terms energy: -236.397689 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -51.203 flat angles C4'-P-C4' energy: -61.483 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: -140.400 (S_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: 465 Temperature: 1.250000 Total energy: -809.628990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.628990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.228990 (E_RNA) where: Base-Base interactions energy: -457.351 where: short stacking energy: -201.863 Base-Backbone interact. energy: -1.381 local terms energy: -210.496534 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -774.475522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.475522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.675522 (E_RNA) where: Base-Base interactions energy: -418.187 where: short stacking energy: -187.231 Base-Backbone interact. energy: 0.603 local terms energy: -220.091438 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -59.934 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -43.969 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -715.778639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.778639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.178639 (E_RNA) where: Base-Base interactions energy: -403.614 where: short stacking energy: -171.161 Base-Backbone interact. energy: 4.147 local terms energy: -177.711707 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -40.317 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1070.422291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.422291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.422291 (E_RNA) where: Base-Base interactions energy: -637.108 where: short stacking energy: -280.218 Base-Backbone interact. energy: 1.019 local terms energy: -290.332929 where: bonds (distance) C4'-P energy: -56.840 bonds (distance) P-C4' energy: -52.270 flat angles C4'-P-C4' energy: -64.118 flat angles P-C4'-P energy: -44.102 tors. eta vs tors. theta energy: -73.003 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1043.762611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.762611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.562611 (E_RNA) where: Base-Base interactions energy: -598.133 where: short stacking energy: -260.264 Base-Backbone interact. energy: -3.204 local terms energy: -300.225136 where: bonds (distance) C4'-P energy: -56.409 bonds (distance) P-C4' energy: -49.073 flat angles C4'-P-C4' energy: -69.458 flat angles P-C4'-P energy: -43.703 tors. eta vs tors. theta energy: -81.582 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1011.271873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.271873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.071873 (E_RNA) where: Base-Base interactions energy: -571.448 where: short stacking energy: -259.840 Base-Backbone interact. energy: -0.699 local terms energy: -296.924925 where: bonds (distance) C4'-P energy: -52.672 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -69.687 flat angles P-C4'-P energy: -44.060 tors. eta vs tors. theta energy: -81.349 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -991.974250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.974250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.774250 (E_RNA) where: Base-Base interactions energy: -565.857 where: short stacking energy: -251.579 Base-Backbone interact. energy: 2.117 local terms energy: -286.033545 where: bonds (distance) C4'-P energy: -55.593 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -58.615 flat angles P-C4'-P energy: -48.465 tors. eta vs tors. theta energy: -81.832 Dist. restrs. and SS energy: -142.200 (S_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: 466 Temperature: 1.100000 Total energy: -888.370231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.370231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.770231 (E_RNA) where: Base-Base interactions energy: -492.659 where: short stacking energy: -221.606 Base-Backbone interact. energy: -0.851 local terms energy: -256.260698 where: bonds (distance) C4'-P energy: -53.276 bonds (distance) P-C4' energy: -50.974 flat angles C4'-P-C4' energy: -58.417 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -66.807 Dist. restrs. and SS energy: -138.600 (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: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -857.020429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.020429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.020429 (E_RNA) where: Base-Base interactions energy: -467.008 where: short stacking energy: -215.371 Base-Backbone interact. energy: -0.247 local terms energy: -245.765480 where: bonds (distance) C4'-P energy: -50.389 bonds (distance) P-C4' energy: -64.597 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -56.380 Dist. restrs. and SS energy: -144.000 (S_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: 466 Temperature: 1.200000 Total energy: -882.092843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.092843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.092843 (E_RNA) where: Base-Base interactions energy: -504.129 where: short stacking energy: -218.639 Base-Backbone interact. energy: 0.644 local terms energy: -234.607680 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -54.739 flat angles P-C4'-P energy: -42.115 tors. eta vs tors. theta energy: -69.020 Dist. restrs. and SS energy: -144.000 (S_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: 466 Temperature: 1.250000 Total energy: -804.104932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.104932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.904932 (E_RNA) where: Base-Base interactions energy: -440.638 where: short stacking energy: -173.722 Base-Backbone interact. energy: -0.365 local terms energy: -220.901879 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -61.162 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -764.576848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.576848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.176848 (E_RNA) where: Base-Base interactions energy: -427.136 where: short stacking energy: -171.184 Base-Backbone interact. energy: 0.259 local terms energy: -197.299422 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: -140.400 (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: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -757.554933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.554933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.954933 (E_RNA) where: Base-Base interactions energy: -400.570 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.097 local terms energy: -218.288019 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -57.818 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1065.298726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.298726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.898726 (E_RNA) where: Base-Base interactions energy: -613.637 where: short stacking energy: -265.740 Base-Backbone interact. energy: -0.208 local terms energy: -311.054401 where: bonds (distance) C4'-P energy: -56.061 bonds (distance) P-C4' energy: -65.123 flat angles C4'-P-C4' energy: -65.068 flat angles P-C4'-P energy: -46.480 tors. eta vs tors. theta energy: -78.323 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1055.384959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.384959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.984959 (E_RNA) where: Base-Base interactions energy: -613.674 where: short stacking energy: -276.967 Base-Backbone interact. energy: -0.237 local terms energy: -301.073717 where: bonds (distance) C4'-P energy: -51.433 bonds (distance) P-C4' energy: -57.633 flat angles C4'-P-C4' energy: -70.713 flat angles P-C4'-P energy: -40.445 tors. eta vs tors. theta energy: -80.849 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1024.881704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.881704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.681704 (E_RNA) where: Base-Base interactions energy: -592.061 where: short stacking energy: -260.385 Base-Backbone interact. energy: 0.884 local terms energy: -291.504631 where: bonds (distance) C4'-P energy: -55.639 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -70.934 flat angles P-C4'-P energy: -38.287 tors. eta vs tors. theta energy: -77.156 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -994.970598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.970598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.570598 (E_RNA) where: Base-Base interactions energy: -567.497 where: short stacking energy: -264.558 Base-Backbone interact. energy: -1.300 local terms energy: -285.773222 where: bonds (distance) C4'-P energy: -53.609 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -62.756 flat angles P-C4'-P energy: -40.892 tors. eta vs tors. theta energy: -79.617 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -933.001679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.001679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.001679 (E_RNA) where: Base-Base interactions energy: -521.794 where: short stacking energy: -228.554 Base-Backbone interact. energy: -1.923 local terms energy: -265.284552 where: bonds (distance) C4'-P energy: -58.580 bonds (distance) P-C4' energy: -53.565 flat angles C4'-P-C4' energy: -50.170 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -69.985 Dist. restrs. and SS energy: -144.000 (S_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: 467 Temperature: 1.150000 Total energy: -900.217850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.217850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.617850 (E_RNA) where: Base-Base interactions energy: -508.812 where: short stacking energy: -229.703 Base-Backbone interact. energy: -0.128 local terms energy: -252.678001 where: bonds (distance) C4'-P energy: -53.889 bonds (distance) P-C4' energy: -47.114 flat angles C4'-P-C4' energy: -54.119 flat angles P-C4'-P energy: -35.186 tors. eta vs tors. theta energy: -62.370 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -839.231777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.231777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.031777 (E_RNA) where: Base-Base interactions energy: -466.196 where: short stacking energy: -195.235 Base-Backbone interact. energy: -0.617 local terms energy: -230.218224 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -49.627 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -55.458 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -824.738107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.738107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.538107 (E_RNA) where: Base-Base interactions energy: -453.896 where: short stacking energy: -188.885 Base-Backbone interact. energy: -1.785 local terms energy: -226.856653 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -58.794 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -771.890260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.890260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.690260 (E_RNA) where: Base-Base interactions energy: -439.181 where: short stacking energy: -165.088 Base-Backbone interact. energy: -1.557 local terms energy: -188.952834 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -53.024 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -31.526 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -741.058985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.058985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.058985 (E_RNA) where: Base-Base interactions energy: -397.224 where: short stacking energy: -163.215 Base-Backbone interact. energy: -0.176 local terms energy: -199.658896 where: bonds (distance) C4'-P energy: -36.936 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -35.496 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1072.724121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.724121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.724121 (E_RNA) where: Base-Base interactions energy: -631.737 where: short stacking energy: -265.481 Base-Backbone interact. energy: 1.016 local terms energy: -298.002774 where: bonds (distance) C4'-P energy: -57.927 bonds (distance) P-C4' energy: -56.662 flat angles C4'-P-C4' energy: -67.701 flat angles P-C4'-P energy: -41.204 tors. eta vs tors. theta energy: -74.508 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1057.479499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.479499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.479499 (E_RNA) where: Base-Base interactions energy: -606.740 where: short stacking energy: -266.346 Base-Backbone interact. energy: -0.081 local terms energy: -306.658239 where: bonds (distance) C4'-P energy: -57.297 bonds (distance) P-C4' energy: -62.924 flat angles C4'-P-C4' energy: -62.468 flat angles P-C4'-P energy: -37.174 tors. eta vs tors. theta energy: -86.796 Dist. restrs. and SS energy: -144.000 (S_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: 468 Temperature: 1.000000 Total energy: -998.658777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.658777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.458777 (E_RNA) where: Base-Base interactions energy: -572.033 where: short stacking energy: -256.140 Base-Backbone interact. energy: -0.698 local terms energy: -283.728206 where: bonds (distance) C4'-P energy: -55.573 bonds (distance) P-C4' energy: -56.277 flat angles C4'-P-C4' energy: -58.962 flat angles P-C4'-P energy: -36.575 tors. eta vs tors. theta energy: -76.341 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1031.049344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.049344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.649344 (E_RNA) where: Base-Base interactions energy: -604.961 where: short stacking energy: -270.669 Base-Backbone interact. energy: -1.036 local terms energy: -284.651871 where: bonds (distance) C4'-P energy: -52.303 bonds (distance) P-C4' energy: -54.901 flat angles C4'-P-C4' energy: -60.774 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -80.634 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -924.999678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.999678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.799678 (E_RNA) where: Base-Base interactions energy: -515.051 where: short stacking energy: -228.198 Base-Backbone interact. energy: -0.239 local terms energy: -267.510477 where: bonds (distance) C4'-P energy: -52.595 bonds (distance) P-C4' energy: -47.734 flat angles C4'-P-C4' energy: -65.790 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -69.254 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -877.429352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.429352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.029352 (E_RNA) where: Base-Base interactions energy: -492.540 where: short stacking energy: -188.316 Base-Backbone interact. energy: 0.110 local terms energy: -244.599265 where: bonds (distance) C4'-P energy: -49.103 bonds (distance) P-C4' energy: -55.410 flat angles C4'-P-C4' energy: -54.819 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -825.607534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.607534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.207534 (E_RNA) where: Base-Base interactions energy: -448.080 where: short stacking energy: -190.965 Base-Backbone interact. energy: 0.125 local terms energy: -237.252857 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -60.840 flat angles P-C4'-P energy: -39.484 tors. eta vs tors. theta energy: -52.477 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -808.659530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.659530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.459530 (E_RNA) where: Base-Base interactions energy: -445.830 where: short stacking energy: -184.129 Base-Backbone interact. energy: -0.741 local terms energy: -219.887857 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -42.463 flat angles P-C4'-P energy: -39.467 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -731.232817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.232817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.432817 (E_RNA) where: Base-Base interactions energy: -383.224 where: short stacking energy: -165.828 Base-Backbone interact. energy: 0.121 local terms energy: -211.329468 where: bonds (distance) C4'-P energy: -52.015 bonds (distance) P-C4' energy: -50.561 flat angles C4'-P-C4' energy: -47.628 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -28.457 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -731.207751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.207751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.207751 (E_RNA) where: Base-Base interactions energy: -390.671 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.931 local terms energy: -204.606295 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -44.441 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1070.668322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.668322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.468322 (E_RNA) where: Base-Base interactions energy: -633.417 where: short stacking energy: -282.808 Base-Backbone interact. energy: -0.391 local terms energy: -294.660750 where: bonds (distance) C4'-P energy: -60.527 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -61.284 flat angles P-C4'-P energy: -43.797 tors. eta vs tors. theta energy: -74.373 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1060.342164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.342164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.142164 (E_RNA) where: Base-Base interactions energy: -615.464 where: short stacking energy: -268.881 Base-Backbone interact. energy: -1.308 local terms energy: -301.370522 where: bonds (distance) C4'-P energy: -52.366 bonds (distance) P-C4' energy: -63.632 flat angles C4'-P-C4' energy: -63.615 flat angles P-C4'-P energy: -37.552 tors. eta vs tors. theta energy: -84.206 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1017.107232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.107232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.507232 (E_RNA) where: Base-Base interactions energy: -583.422 where: short stacking energy: -258.341 Base-Backbone interact. energy: -1.054 local terms energy: -294.030779 where: bonds (distance) C4'-P energy: -52.501 bonds (distance) P-C4' energy: -57.930 flat angles C4'-P-C4' energy: -61.632 flat angles P-C4'-P energy: -43.542 tors. eta vs tors. theta energy: -78.426 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1023.074729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.074729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.874729 (E_RNA) where: Base-Base interactions energy: -594.932 where: short stacking energy: -261.868 Base-Backbone interact. energy: -1.123 local terms energy: -284.819941 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -69.790 flat angles P-C4'-P energy: -42.775 tors. eta vs tors. theta energy: -78.016 Dist. restrs. and SS energy: -142.200 (S_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: 469 Temperature: 1.100000 Total energy: -949.325370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.325370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.325370 (E_RNA) where: Base-Base interactions energy: -543.076 where: short stacking energy: -225.105 Base-Backbone interact. energy: -0.404 local terms energy: -261.845313 where: bonds (distance) C4'-P energy: -52.457 bonds (distance) P-C4' energy: -47.071 flat angles C4'-P-C4' energy: -57.022 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -67.870 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -889.212351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.212351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.212351 (E_RNA) where: Base-Base interactions energy: -485.399 where: short stacking energy: -205.769 Base-Backbone interact. energy: 0.379 local terms energy: -260.192254 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -56.126 flat angles C4'-P-C4' energy: -58.049 flat angles P-C4'-P energy: -35.606 tors. eta vs tors. theta energy: -62.355 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -836.077342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.077342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.877342 (E_RNA) where: Base-Base interactions energy: -450.923 where: short stacking energy: -182.528 Base-Backbone interact. energy: 1.516 local terms energy: -244.470789 where: bonds (distance) C4'-P energy: -57.863 bonds (distance) P-C4' energy: -54.652 flat angles C4'-P-C4' energy: -55.403 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -43.602 Dist. restrs. and SS energy: -142.200 (S_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: 469 Temperature: 1.250000 Total energy: -775.807482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.807482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.607482 (E_RNA) where: Base-Base interactions energy: -417.486 where: short stacking energy: -181.474 Base-Backbone interact. energy: 0.012 local terms energy: -216.132647 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -766.108246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.108246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.508246 (E_RNA) where: Base-Base interactions energy: -393.749 where: short stacking energy: -165.389 Base-Backbone interact. energy: -1.146 local terms energy: -232.613328 where: bonds (distance) C4'-P energy: -52.286 bonds (distance) P-C4' energy: -51.606 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -39.952 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -754.723538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.723538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.923538 (E_RNA) where: Base-Base interactions energy: -423.187 where: short stacking energy: -156.518 Base-Backbone interact. energy: -2.390 local terms energy: -192.346627 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1071.615975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.615975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.615975 (E_RNA) where: Base-Base interactions energy: -615.886 where: short stacking energy: -270.622 Base-Backbone interact. energy: -2.617 local terms energy: -309.113413 where: bonds (distance) C4'-P energy: -59.315 bonds (distance) P-C4' energy: -61.406 flat angles C4'-P-C4' energy: -69.227 flat angles P-C4'-P energy: -37.861 tors. eta vs tors. theta energy: -81.304 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1087.060052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.060052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.060052 (E_RNA) where: Base-Base interactions energy: -628.708 where: short stacking energy: -280.040 Base-Backbone interact. energy: -1.356 local terms energy: -312.995782 where: bonds (distance) C4'-P energy: -53.936 bonds (distance) P-C4' energy: -63.766 flat angles C4'-P-C4' energy: -60.659 flat angles P-C4'-P energy: -48.609 tors. eta vs tors. theta energy: -86.026 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -999.985908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.985908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.785908 (E_RNA) where: Base-Base interactions energy: -564.237 where: short stacking energy: -262.780 Base-Backbone interact. energy: -0.845 local terms energy: -292.703963 where: bonds (distance) C4'-P energy: -50.605 bonds (distance) P-C4' energy: -59.651 flat angles C4'-P-C4' energy: -66.027 flat angles P-C4'-P energy: -35.971 tors. eta vs tors. theta energy: -80.450 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1008.931220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.931220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.731220 (E_RNA) where: Base-Base interactions energy: -575.483 where: short stacking energy: -263.005 Base-Backbone interact. energy: -0.615 local terms energy: -290.632629 where: bonds (distance) C4'-P energy: -53.388 bonds (distance) P-C4' energy: -50.694 flat angles C4'-P-C4' energy: -63.047 flat angles P-C4'-P energy: -40.272 tors. eta vs tors. theta energy: -83.232 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -902.247562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.247562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.847562 (E_RNA) where: Base-Base interactions energy: -532.118 where: short stacking energy: -241.193 Base-Backbone interact. energy: 0.988 local terms energy: -230.717247 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -51.143 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -63.828 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -887.566378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.566378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.566378 (E_RNA) where: Base-Base interactions energy: -491.537 where: short stacking energy: -217.614 Base-Backbone interact. energy: -1.044 local terms energy: -250.984943 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -53.795 flat angles C4'-P-C4' energy: -61.268 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -64.236 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -813.782852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.782852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.582852 (E_RNA) where: Base-Base interactions energy: -434.605 where: short stacking energy: -186.638 Base-Backbone interact. energy: -0.902 local terms energy: -236.075959 where: bonds (distance) C4'-P energy: -52.225 bonds (distance) P-C4' energy: -54.899 flat angles C4'-P-C4' energy: -47.728 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -811.026688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.026688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.626688 (E_RNA) where: Base-Base interactions energy: -432.182 where: short stacking energy: -173.457 Base-Backbone interact. energy: 2.167 local terms energy: -240.611977 where: bonds (distance) C4'-P energy: -60.419 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -62.629 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -762.143002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.143002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.143002 (E_RNA) where: Base-Base interactions energy: -427.898 where: short stacking energy: -176.024 Base-Backbone interact. energy: 0.675 local terms energy: -199.920434 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -48.120 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -768.496845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.496845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.096845 (E_RNA) where: Base-Base interactions energy: -421.662 where: short stacking energy: -174.227 Base-Backbone interact. energy: -0.389 local terms energy: -206.045510 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -53.507 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1087.765132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.765132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.565132 (E_RNA) where: Base-Base interactions energy: -642.952 where: short stacking energy: -282.711 Base-Backbone interact. energy: 0.394 local terms energy: -303.007491 where: bonds (distance) C4'-P energy: -62.049 bonds (distance) P-C4' energy: -53.447 flat angles C4'-P-C4' energy: -60.506 flat angles P-C4'-P energy: -43.949 tors. eta vs tors. theta energy: -83.057 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1071.952583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.952583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.952583 (E_RNA) where: Base-Base interactions energy: -628.424 where: short stacking energy: -280.970 Base-Backbone interact. energy: -1.044 local terms energy: -298.484393 where: bonds (distance) C4'-P energy: -54.952 bonds (distance) P-C4' energy: -53.337 flat angles C4'-P-C4' energy: -62.555 flat angles P-C4'-P energy: -38.560 tors. eta vs tors. theta energy: -89.081 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1018.693687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.693687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.693687 (E_RNA) where: Base-Base interactions energy: -566.993 where: short stacking energy: -265.440 Base-Backbone interact. energy: -0.244 local terms energy: -307.456122 where: bonds (distance) C4'-P energy: -63.021 bonds (distance) P-C4' energy: -58.149 flat angles C4'-P-C4' energy: -60.980 flat angles P-C4'-P energy: -46.644 tors. eta vs tors. theta energy: -78.663 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -932.765412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.765412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.765412 (E_RNA) where: Base-Base interactions energy: -510.090 where: short stacking energy: -217.780 Base-Backbone interact. energy: 0.250 local terms energy: -278.926179 where: bonds (distance) C4'-P energy: -55.967 bonds (distance) P-C4' energy: -57.250 flat angles C4'-P-C4' energy: -58.853 flat angles P-C4'-P energy: -40.659 tors. eta vs tors. theta energy: -66.196 Dist. restrs. and SS energy: -144.000 (S_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: -995.835953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.835953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.435953 (E_RNA) where: Base-Base interactions energy: -570.028 where: short stacking energy: -259.952 Base-Backbone interact. energy: -1.968 local terms energy: -283.440205 where: bonds (distance) C4'-P energy: -58.186 bonds (distance) P-C4' energy: -53.395 flat angles C4'-P-C4' energy: -54.412 flat angles P-C4'-P energy: -38.677 tors. eta vs tors. theta energy: -78.770 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -858.163128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.163128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.963128 (E_RNA) where: Base-Base interactions energy: -466.484 where: short stacking energy: -214.240 Base-Backbone interact. energy: 0.377 local terms energy: -249.856582 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -55.201 flat angles P-C4'-P energy: -41.186 tors. eta vs tors. theta energy: -60.141 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -825.518764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.518764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.118764 (E_RNA) where: Base-Base interactions energy: -440.108 where: short stacking energy: -186.339 Base-Backbone interact. energy: 0.114 local terms energy: -245.124868 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -56.259 flat angles C4'-P-C4' energy: -59.120 flat angles P-C4'-P energy: -41.481 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -789.171538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.171538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.171538 (E_RNA) where: Base-Base interactions energy: -435.603 where: short stacking energy: -202.629 Base-Backbone interact. energy: 4.600 local terms energy: -214.168586 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -55.296 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -42.108 Dist. restrs. and SS energy: -144.000 (S_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: 471 Temperature: 1.300000 Total energy: -748.905655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.905655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.705655 (E_RNA) where: Base-Base interactions energy: -393.421 where: short stacking energy: -152.614 Base-Backbone interact. energy: -1.700 local terms energy: -211.584289 where: bonds (distance) C4'-P energy: -49.016 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -28.915 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -747.260075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.260075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.460075 (E_RNA) where: Base-Base interactions energy: -388.659 where: short stacking energy: -157.113 Base-Backbone interact. energy: -1.823 local terms energy: -219.977627 where: bonds (distance) C4'-P energy: -59.933 bonds (distance) P-C4' energy: -53.109 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -28.938 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1066.272359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.272359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.872359 (E_RNA) where: Base-Base interactions energy: -633.125 where: short stacking energy: -265.925 Base-Backbone interact. energy: -1.066 local terms energy: -291.681872 where: bonds (distance) C4'-P energy: -57.520 bonds (distance) P-C4' energy: -54.401 flat angles C4'-P-C4' energy: -59.358 flat angles P-C4'-P energy: -37.738 tors. eta vs tors. theta energy: -82.664 Dist. restrs. and SS energy: -140.400 (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: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1039.645315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.645315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.445315 (E_RNA) where: Base-Base interactions energy: -606.250 where: short stacking energy: -271.431 Base-Backbone interact. energy: 0.604 local terms energy: -291.799403 where: bonds (distance) C4'-P energy: -51.089 bonds (distance) P-C4' energy: -54.661 flat angles C4'-P-C4' energy: -61.634 flat angles P-C4'-P energy: -41.964 tors. eta vs tors. theta energy: -82.452 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -997.209662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.209662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.209662 (E_RNA) where: Base-Base interactions energy: -565.018 where: short stacking energy: -269.915 Base-Backbone interact. energy: -0.391 local terms energy: -287.800191 where: bonds (distance) C4'-P energy: -55.841 bonds (distance) P-C4' energy: -52.761 flat angles C4'-P-C4' energy: -58.004 flat angles P-C4'-P energy: -45.706 tors. eta vs tors. theta energy: -75.488 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -967.250960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.250960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.650960 (E_RNA) where: Base-Base interactions energy: -556.441 where: short stacking energy: -232.082 Base-Backbone interact. energy: -0.016 local terms energy: -272.194086 where: bonds (distance) C4'-P energy: -53.615 bonds (distance) P-C4' energy: -52.852 flat angles C4'-P-C4' energy: -55.442 flat angles P-C4'-P energy: -37.965 tors. eta vs tors. theta energy: -72.319 Dist. restrs. and SS energy: -138.600 (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: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -982.165792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.165792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.965792 (E_RNA) where: Base-Base interactions energy: -571.615 where: short stacking energy: -243.932 Base-Backbone interact. energy: -0.818 local terms energy: -267.533165 where: bonds (distance) C4'-P energy: -59.504 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -74.206 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -870.172291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.172291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.572291 (E_RNA) where: Base-Base interactions energy: -477.277 where: short stacking energy: -199.638 Base-Backbone interact. energy: 1.589 local terms energy: -255.883530 where: bonds (distance) C4'-P energy: -51.419 bonds (distance) P-C4' energy: -47.462 flat angles C4'-P-C4' energy: -52.044 flat angles P-C4'-P energy: -45.527 tors. eta vs tors. theta energy: -59.431 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -829.446909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.446909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.846909 (E_RNA) where: Base-Base interactions energy: -462.151 where: short stacking energy: -209.440 Base-Backbone interact. energy: -0.626 local terms energy: -228.069613 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -37.319 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -41.505 tors. eta vs tors. theta energy: -56.447 Dist. restrs. and SS energy: -138.600 (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: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -764.958118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.958118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.358118 (E_RNA) where: Base-Base interactions energy: -408.838 where: short stacking energy: -155.723 Base-Backbone interact. energy: -0.600 local terms energy: -216.920440 where: bonds (distance) C4'-P energy: -51.564 bonds (distance) P-C4' energy: -51.697 flat angles C4'-P-C4' energy: -53.245 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -30.794 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -733.091795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.091795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.491795 (E_RNA) where: Base-Base interactions energy: -394.240 where: short stacking energy: -175.138 Base-Backbone interact. energy: -2.311 local terms energy: -206.941469 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -44.889 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -739.020542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.020542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.420542 (E_RNA) where: Base-Base interactions energy: -388.048 where: short stacking energy: -164.761 Base-Backbone interact. energy: -1.897 local terms energy: -210.475874 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -56.968 flat angles C4'-P-C4' energy: -49.069 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1072.612641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.612641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.412641 (E_RNA) where: Base-Base interactions energy: -611.973 where: short stacking energy: -277.523 Base-Backbone interact. energy: -0.993 local terms energy: -317.447190 where: bonds (distance) C4'-P energy: -58.386 bonds (distance) P-C4' energy: -62.231 flat angles C4'-P-C4' energy: -67.648 flat angles P-C4'-P energy: -50.679 tors. eta vs tors. theta energy: -78.503 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1038.201062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.201062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.001062 (E_RNA) where: Base-Base interactions energy: -600.430 where: short stacking energy: -258.121 Base-Backbone interact. energy: -0.123 local terms energy: -295.448355 where: bonds (distance) C4'-P energy: -57.999 bonds (distance) P-C4' energy: -53.273 flat angles C4'-P-C4' energy: -63.180 flat angles P-C4'-P energy: -42.724 tors. eta vs tors. theta energy: -78.273 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1033.238227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.238227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.038227 (E_RNA) where: Base-Base interactions energy: -603.045 where: short stacking energy: -267.198 Base-Backbone interact. energy: -0.276 local terms energy: -287.717232 where: bonds (distance) C4'-P energy: -57.427 bonds (distance) P-C4' energy: -53.200 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -43.495 tors. eta vs tors. theta energy: -81.637 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -995.564681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.564681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.164681 (E_RNA) where: Base-Base interactions energy: -572.638 where: short stacking energy: -236.090 Base-Backbone interact. energy: -0.159 local terms energy: -282.367289 where: bonds (distance) C4'-P energy: -64.400 bonds (distance) P-C4' energy: -49.063 flat angles C4'-P-C4' energy: -61.289 flat angles P-C4'-P energy: -39.808 tors. eta vs tors. theta energy: -67.808 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -922.014680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.014680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.814680 (E_RNA) where: Base-Base interactions energy: -524.446 where: short stacking energy: -236.739 Base-Backbone interact. energy: -0.755 local terms energy: -254.614291 where: bonds (distance) C4'-P energy: -52.580 bonds (distance) P-C4' energy: -53.432 flat angles C4'-P-C4' energy: -55.975 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -64.508 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -868.556637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.556637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.356637 (E_RNA) where: Base-Base interactions energy: -466.392 where: short stacking energy: -221.862 Base-Backbone interact. energy: -0.301 local terms energy: -259.663389 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -55.718 flat angles C4'-P-C4' energy: -54.408 flat angles P-C4'-P energy: -37.958 tors. eta vs tors. theta energy: -63.419 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -827.800385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.800385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.600385 (E_RNA) where: Base-Base interactions energy: -456.377 where: short stacking energy: -210.656 Base-Backbone interact. energy: -0.926 local terms energy: -228.297429 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -53.485 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -52.739 Dist. restrs. and SS energy: -142.200 (S_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: 473 Temperature: 1.250000 Total energy: -805.353423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.353423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.953423 (E_RNA) where: Base-Base interactions energy: -445.804 where: short stacking energy: -181.667 Base-Backbone interact. energy: 2.458 local terms energy: -221.607323 where: bonds (distance) C4'-P energy: -49.159 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -52.822 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -42.315 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -747.364247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.364247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.964247 (E_RNA) where: Base-Base interactions energy: -396.979 where: short stacking energy: -173.814 Base-Backbone interact. energy: -1.535 local terms energy: -208.450852 where: bonds (distance) C4'-P energy: -49.829 bonds (distance) P-C4' energy: -50.282 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: -140.400 (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: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -728.219525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.219525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.419525 (E_RNA) where: Base-Base interactions energy: -379.784 where: short stacking energy: -150.603 Base-Backbone interact. energy: -1.095 local terms energy: -210.541231 where: bonds (distance) C4'-P energy: -52.119 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -34.845 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1072.362709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.362709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.562708 (E_RNA) where: Base-Base interactions energy: -636.113 where: short stacking energy: -296.938 Base-Backbone interact. energy: 0.249 local terms energy: -299.698705 where: bonds (distance) C4'-P energy: -54.072 bonds (distance) P-C4' energy: -57.674 flat angles C4'-P-C4' energy: -62.977 flat angles P-C4'-P energy: -44.024 tors. eta vs tors. theta energy: -80.952 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1067.565694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.565694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.565694 (E_RNA) where: Base-Base interactions energy: -616.871 where: short stacking energy: -263.908 Base-Backbone interact. energy: -1.168 local terms energy: -305.527145 where: bonds (distance) C4'-P energy: -61.853 bonds (distance) P-C4' energy: -54.081 flat angles C4'-P-C4' energy: -70.878 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -82.269 Dist. restrs. and SS energy: -144.000 (S_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: 474 Temperature: 1.000000 Total energy: -1021.041494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.041494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.841494 (E_RNA) where: Base-Base interactions energy: -602.313 where: short stacking energy: -255.485 Base-Backbone interact. energy: -0.208 local terms energy: -276.321357 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -54.114 flat angles C4'-P-C4' energy: -63.522 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -78.931 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1015.312105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.312105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.312105 (E_RNA) where: Base-Base interactions energy: -581.550 where: short stacking energy: -251.458 Base-Backbone interact. energy: -1.627 local terms energy: -288.135252 where: bonds (distance) C4'-P energy: -48.201 bonds (distance) P-C4' energy: -54.066 flat angles C4'-P-C4' energy: -56.737 flat angles P-C4'-P energy: -42.680 tors. eta vs tors. theta energy: -86.451 Dist. restrs. and SS energy: -144.000 (S_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: 474 Temperature: 1.100000 Total energy: -870.898116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.898116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.698116 (E_RNA) where: Base-Base interactions energy: -490.085 where: short stacking energy: -225.083 Base-Backbone interact. energy: -0.420 local terms energy: -238.193176 where: bonds (distance) C4'-P energy: -51.280 bonds (distance) P-C4' energy: -48.790 flat angles C4'-P-C4' energy: -53.028 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -57.609 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -885.716046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.716046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.316046 (E_RNA) where: Base-Base interactions energy: -500.995 where: short stacking energy: -218.432 Base-Backbone interact. energy: -0.882 local terms energy: -243.439356 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -53.351 flat angles C4'-P-C4' energy: -55.716 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -57.152 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -823.349838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.349838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.349838 (E_RNA) where: Base-Base interactions energy: -441.133 where: short stacking energy: -194.179 Base-Backbone interact. energy: 3.852 local terms energy: -242.069655 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -58.574 flat angles C4'-P-C4' energy: -57.406 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -57.089 Dist. restrs. and SS energy: -144.000 (S_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: 474 Temperature: 1.250000 Total energy: -819.365308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.365308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.165308 (E_RNA) where: Base-Base interactions energy: -448.837 where: short stacking energy: -176.575 Base-Backbone interact. energy: -1.838 local terms energy: -226.490298 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -56.338 flat angles C4'-P-C4' energy: -57.423 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -747.503332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.503332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.303332 (E_RNA) where: Base-Base interactions energy: -411.697 where: short stacking energy: -174.642 Base-Backbone interact. energy: -0.271 local terms energy: -202.335174 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -749.796429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.796429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.796429 (E_RNA) where: Base-Base interactions energy: -400.441 where: short stacking energy: -164.864 Base-Backbone interact. energy: -0.119 local terms energy: -205.236434 where: bonds (distance) C4'-P energy: -48.624 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: -144.000 (S_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: 475 Temperature: 0.900000 Total energy: -1048.747791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.747791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.547791 (E_RNA) where: Base-Base interactions energy: -607.760 where: short stacking energy: -272.004 Base-Backbone interact. energy: 0.857 local terms energy: -299.644160 where: bonds (distance) C4'-P energy: -51.388 bonds (distance) P-C4' energy: -57.122 flat angles C4'-P-C4' energy: -64.072 flat angles P-C4'-P energy: -45.521 tors. eta vs tors. theta energy: -81.541 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1057.287923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.287923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.887923 (E_RNA) where: Base-Base interactions energy: -617.909 where: short stacking energy: -272.420 Base-Backbone interact. energy: -0.740 local terms energy: -298.238952 where: bonds (distance) C4'-P energy: -54.176 bonds (distance) P-C4' energy: -56.438 flat angles C4'-P-C4' energy: -55.490 flat angles P-C4'-P energy: -53.074 tors. eta vs tors. theta energy: -79.061 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1060.269050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.269050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.069050 (E_RNA) where: Base-Base interactions energy: -628.513 where: short stacking energy: -260.860 Base-Backbone interact. energy: -2.147 local terms energy: -287.409008 where: bonds (distance) C4'-P energy: -50.983 bonds (distance) P-C4' energy: -52.624 flat angles C4'-P-C4' energy: -65.087 flat angles P-C4'-P energy: -41.621 tors. eta vs tors. theta energy: -77.094 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -992.082130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.082130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.482130 (E_RNA) where: Base-Base interactions energy: -564.742 where: short stacking energy: -255.206 Base-Backbone interact. energy: -2.161 local terms energy: -286.578532 where: bonds (distance) C4'-P energy: -49.158 bonds (distance) P-C4' energy: -57.456 flat angles C4'-P-C4' energy: -59.715 flat angles P-C4'-P energy: -45.998 tors. eta vs tors. theta energy: -74.251 Dist. restrs. and SS energy: -138.600 (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: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -894.962361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.962361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.962361 (E_RNA) where: Base-Base interactions energy: -500.268 where: short stacking energy: -223.453 Base-Backbone interact. energy: -0.302 local terms energy: -250.391815 where: bonds (distance) C4'-P energy: -52.187 bonds (distance) P-C4' energy: -48.815 flat angles C4'-P-C4' energy: -54.566 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -67.762 Dist. restrs. and SS energy: -144.000 (S_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: 475 Temperature: 1.150000 Total energy: -883.238224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.238224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.638224 (E_RNA) where: Base-Base interactions energy: -471.687 where: short stacking energy: -214.646 Base-Backbone interact. energy: -1.499 local terms energy: -271.452346 where: bonds (distance) C4'-P energy: -53.546 bonds (distance) P-C4' energy: -60.397 flat angles C4'-P-C4' energy: -51.698 flat angles P-C4'-P energy: -37.645 tors. eta vs tors. theta energy: -68.166 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -852.043880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.043880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.443880 (E_RNA) where: Base-Base interactions energy: -480.986 where: short stacking energy: -192.625 Base-Backbone interact. energy: -1.304 local terms energy: -231.153131 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -55.797 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -782.553007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.553007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.753007 (E_RNA) where: Base-Base interactions energy: -407.398 where: short stacking energy: -169.775 Base-Backbone interact. energy: -1.027 local terms energy: -237.328195 where: bonds (distance) C4'-P energy: -50.837 bonds (distance) P-C4' energy: -57.764 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -33.687 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: -136.800 (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: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -784.336959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.336959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.336959 (E_RNA) where: Base-Base interactions energy: -436.048 where: short stacking energy: -176.140 Base-Backbone interact. energy: -0.824 local terms energy: -203.464991 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: -144.000 (S_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: 475 Temperature: 1.350000 Total energy: -697.293308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.293308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.893308 (E_RNA) where: Base-Base interactions energy: -369.334 where: short stacking energy: -157.544 Base-Backbone interact. energy: 0.473 local terms energy: -197.032895 where: bonds (distance) C4'-P energy: -48.911 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -30.037 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1087.037106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.037106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.037106 (E_RNA) where: Base-Base interactions energy: -639.054 where: short stacking energy: -282.129 Base-Backbone interact. energy: -0.745 local terms energy: -303.238230 where: bonds (distance) C4'-P energy: -55.216 bonds (distance) P-C4' energy: -60.478 flat angles C4'-P-C4' energy: -65.937 flat angles P-C4'-P energy: -38.932 tors. eta vs tors. theta energy: -82.675 Dist. restrs. and SS energy: -144.000 (S_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: 476 Temperature: 0.950000 Total energy: -1042.549942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.549942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.949942 (E_RNA) where: Base-Base interactions energy: -609.432 where: short stacking energy: -291.387 Base-Backbone interact. energy: 0.905 local terms energy: -295.423805 where: bonds (distance) C4'-P energy: -51.075 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -64.345 flat angles P-C4'-P energy: -49.218 tors. eta vs tors. theta energy: -80.180 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1021.895801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.895801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.695801 (E_RNA) where: Base-Base interactions energy: -596.439 where: short stacking energy: -256.423 Base-Backbone interact. energy: -0.915 local terms energy: -282.341844 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -55.084 flat angles C4'-P-C4' energy: -57.407 flat angles P-C4'-P energy: -44.679 tors. eta vs tors. theta energy: -80.474 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1003.813298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.813298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.613298 (E_RNA) where: Base-Base interactions energy: -581.317 where: short stacking energy: -273.189 Base-Backbone interact. energy: -1.267 local terms energy: -279.030129 where: bonds (distance) C4'-P energy: -48.582 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -64.627 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -78.790 Dist. restrs. and SS energy: -142.200 (S_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: 476 Temperature: 1.100000 Total energy: -908.899100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.899100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.099100 (E_RNA) where: Base-Base interactions energy: -520.828 where: short stacking energy: -226.319 Base-Backbone interact. energy: -0.374 local terms energy: -250.896918 where: bonds (distance) C4'-P energy: -54.993 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -34.746 tors. eta vs tors. theta energy: -63.270 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -883.017722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.017722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.617721 (E_RNA) where: Base-Base interactions energy: -469.322 where: short stacking energy: -211.914 Base-Backbone interact. energy: -0.572 local terms energy: -272.723839 where: bonds (distance) C4'-P energy: -52.360 bonds (distance) P-C4' energy: -53.911 flat angles C4'-P-C4' energy: -58.253 flat angles P-C4'-P energy: -42.338 tors. eta vs tors. theta energy: -65.862 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -805.750838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.750838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.750838 (E_RNA) where: Base-Base interactions energy: -431.339 where: short stacking energy: -189.545 Base-Backbone interact. energy: -0.542 local terms energy: -238.870322 where: bonds (distance) C4'-P energy: -57.747 bonds (distance) P-C4' energy: -52.788 flat angles C4'-P-C4' energy: -46.044 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: -135.000 (S_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: 476 Temperature: 1.250000 Total energy: -778.409911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.409911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.009911 (E_RNA) where: Base-Base interactions energy: -418.391 where: short stacking energy: -166.465 Base-Backbone interact. energy: -0.385 local terms energy: -219.233805 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -49.861 flat angles C4'-P-C4' energy: -54.654 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -754.353113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.353113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.953113 (E_RNA) where: Base-Base interactions energy: -409.590 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.560 local terms energy: -203.803319 where: bonds (distance) C4'-P energy: -50.318 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: -140.400 (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: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -736.571587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.571587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.171587 (E_RNA) where: Base-Base interactions energy: -401.741 where: short stacking energy: -167.248 Base-Backbone interact. energy: -0.279 local terms energy: -194.152037 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1089.798299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.798299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.798299 (E_RNA) where: Base-Base interactions energy: -636.401 where: short stacking energy: -270.183 Base-Backbone interact. energy: -0.556 local terms energy: -308.842156 where: bonds (distance) C4'-P energy: -58.276 bonds (distance) P-C4' energy: -64.243 flat angles C4'-P-C4' energy: -63.749 flat angles P-C4'-P energy: -37.965 tors. eta vs tors. theta energy: -84.608 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1048.043822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.043822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.843822 (E_RNA) where: Base-Base interactions energy: -608.177 where: short stacking energy: -258.758 Base-Backbone interact. energy: 1.715 local terms energy: -299.382165 where: bonds (distance) C4'-P energy: -61.321 bonds (distance) P-C4' energy: -59.315 flat angles C4'-P-C4' energy: -58.314 flat angles P-C4'-P energy: -39.307 tors. eta vs tors. theta energy: -81.125 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1010.805192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.805192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.805192 (E_RNA) where: Base-Base interactions energy: -571.966 where: short stacking energy: -264.364 Base-Backbone interact. energy: -0.318 local terms energy: -294.520882 where: bonds (distance) C4'-P energy: -55.705 bonds (distance) P-C4' energy: -56.201 flat angles C4'-P-C4' energy: -54.126 flat angles P-C4'-P energy: -44.859 tors. eta vs tors. theta energy: -83.631 Dist. restrs. and SS energy: -144.000 (S_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: -1041.088121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.088121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.888121 (E_RNA) where: Base-Base interactions energy: -612.724 where: short stacking energy: -276.600 Base-Backbone interact. energy: -1.313 local terms energy: -284.851407 where: bonds (distance) C4'-P energy: -47.363 bonds (distance) P-C4' energy: -49.167 flat angles C4'-P-C4' energy: -63.244 flat angles P-C4'-P energy: -41.013 tors. eta vs tors. theta energy: -84.065 Dist. restrs. and SS energy: -142.200 (S_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: 477 Temperature: 1.100000 Total energy: -931.662256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.662256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.262256 (E_RNA) where: Base-Base interactions energy: -518.565 where: short stacking energy: -248.956 Base-Backbone interact. energy: -0.539 local terms energy: -272.158090 where: bonds (distance) C4'-P energy: -50.566 bonds (distance) P-C4' energy: -51.244 flat angles C4'-P-C4' energy: -59.856 flat angles P-C4'-P energy: -38.122 tors. eta vs tors. theta energy: -72.371 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -883.000593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.000593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.600593 (E_RNA) where: Base-Base interactions energy: -483.211 where: short stacking energy: -219.074 Base-Backbone interact. energy: -0.022 local terms energy: -259.367257 where: bonds (distance) C4'-P energy: -48.212 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -60.722 flat angles P-C4'-P energy: -42.218 tors. eta vs tors. theta energy: -59.114 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -811.076414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.076414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.076414 (E_RNA) where: Base-Base interactions energy: -433.725 where: short stacking energy: -189.374 Base-Backbone interact. energy: 1.118 local terms energy: -234.469665 where: bonds (distance) C4'-P energy: -48.804 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -53.456 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -53.788 Dist. restrs. and SS energy: -144.000 (S_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: 477 Temperature: 1.250000 Total energy: -790.022396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.022396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.422396 (E_RNA) where: Base-Base interactions energy: -422.799 where: short stacking energy: -184.662 Base-Backbone interact. energy: -1.264 local terms energy: -227.359329 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -60.693 flat angles C4'-P-C4' energy: -53.838 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -754.000130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.000130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.800130 (E_RNA) where: Base-Base interactions energy: -392.757 where: short stacking energy: -168.958 Base-Backbone interact. energy: 1.897 local terms energy: -220.940087 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -58.240 flat angles C4'-P-C4' energy: -41.644 flat angles P-C4'-P energy: -34.335 tors. eta vs tors. theta energy: -43.710 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -726.414669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.414669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.214669 (E_RNA) where: Base-Base interactions energy: -367.719 where: short stacking energy: -150.139 Base-Backbone interact. energy: 0.842 local terms energy: -217.337568 where: bonds (distance) C4'-P energy: -47.220 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -39.942 tors. eta vs tors. theta energy: -31.940 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1099.665784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.665784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.665784 (E_RNA) where: Base-Base interactions energy: -641.319 where: short stacking energy: -290.588 Base-Backbone interact. energy: -1.390 local terms energy: -312.957057 where: bonds (distance) C4'-P energy: -57.453 bonds (distance) P-C4' energy: -51.698 flat angles C4'-P-C4' energy: -67.049 flat angles P-C4'-P energy: -49.324 tors. eta vs tors. theta energy: -87.433 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1028.039187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.039187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.039187 (E_RNA) where: Base-Base interactions energy: -599.698 where: short stacking energy: -259.558 Base-Backbone interact. energy: -1.257 local terms energy: -283.085010 where: bonds (distance) C4'-P energy: -58.811 bonds (distance) P-C4' energy: -55.955 flat angles C4'-P-C4' energy: -67.857 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -64.920 Dist. restrs. and SS energy: -144.000 (S_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: 478 Temperature: 1.000000 Total energy: -1049.544161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.544161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.344161 (E_RNA) where: Base-Base interactions energy: -613.363 where: short stacking energy: -272.807 Base-Backbone interact. energy: 0.130 local terms energy: -294.111506 where: bonds (distance) C4'-P energy: -50.947 bonds (distance) P-C4' energy: -55.469 flat angles C4'-P-C4' energy: -65.450 flat angles P-C4'-P energy: -42.044 tors. eta vs tors. theta energy: -80.201 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -989.042499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.042499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.642499 (E_RNA) where: Base-Base interactions energy: -568.121 where: short stacking energy: -255.245 Base-Backbone interact. energy: 0.507 local terms energy: -281.028827 where: bonds (distance) C4'-P energy: -46.585 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -61.652 flat angles P-C4'-P energy: -43.486 tors. eta vs tors. theta energy: -80.307 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -911.427543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.427543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.227543 (E_RNA) where: Base-Base interactions energy: -519.253 where: short stacking energy: -234.634 Base-Backbone interact. energy: -0.379 local terms energy: -258.595555 where: bonds (distance) C4'-P energy: -50.554 bonds (distance) P-C4' energy: -61.026 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -66.162 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -839.929740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.929740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.329740 (E_RNA) where: Base-Base interactions energy: -454.853 where: short stacking energy: -204.122 Base-Backbone interact. energy: -0.976 local terms energy: -245.500758 where: bonds (distance) C4'-P energy: -47.822 bonds (distance) P-C4' energy: -57.803 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -60.967 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -843.025025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.025025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.825025 (E_RNA) where: Base-Base interactions energy: -468.921 where: short stacking energy: -204.447 Base-Backbone interact. energy: -0.359 local terms energy: -231.545859 where: bonds (distance) C4'-P energy: -52.161 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: -142.200 (S_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: 478 Temperature: 1.250000 Total energy: -786.810631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.810631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.210631 (E_RNA) where: Base-Base interactions energy: -430.641 where: short stacking energy: -174.747 Base-Backbone interact. energy: -0.234 local terms energy: -217.336455 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -51.388 flat angles C4'-P-C4' energy: -51.917 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -782.739443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.739443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.539443 (E_RNA) where: Base-Base interactions energy: -413.975 where: short stacking energy: -173.802 Base-Backbone interact. energy: -0.350 local terms energy: -226.214209 where: bonds (distance) C4'-P energy: -55.461 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -58.008 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -732.821467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.821467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.621467 (E_RNA) where: Base-Base interactions energy: -399.453 where: short stacking energy: -161.307 Base-Backbone interact. energy: 2.870 local terms energy: -194.038849 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -49.291 flat angles C4'-P-C4' energy: -50.807 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1079.701699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.701699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.701699 (E_RNA) where: Base-Base interactions energy: -631.358 where: short stacking energy: -274.399 Base-Backbone interact. energy: -0.214 local terms energy: -304.130163 where: bonds (distance) C4'-P energy: -56.979 bonds (distance) P-C4' energy: -60.149 flat angles C4'-P-C4' energy: -55.185 flat angles P-C4'-P energy: -48.215 tors. eta vs tors. theta energy: -83.602 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1022.293351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.293351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.293351 (E_RNA) where: Base-Base interactions energy: -581.524 where: short stacking energy: -259.040 Base-Backbone interact. energy: -0.910 local terms energy: -295.859436 where: bonds (distance) C4'-P energy: -58.357 bonds (distance) P-C4' energy: -52.279 flat angles C4'-P-C4' energy: -58.816 flat angles P-C4'-P energy: -44.400 tors. eta vs tors. theta energy: -82.008 Dist. restrs. and SS energy: -144.000 (S_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: 479 Temperature: 1.000000 Total energy: -1020.546058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.546058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.546058 (E_RNA) where: Base-Base interactions energy: -594.097 where: short stacking energy: -264.470 Base-Backbone interact. energy: -0.230 local terms energy: -282.218438 where: bonds (distance) C4'-P energy: -55.393 bonds (distance) P-C4' energy: -50.659 flat angles C4'-P-C4' energy: -60.553 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -82.993 Dist. restrs. and SS energy: -144.000 (S_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: 479 Temperature: 1.050000 Total energy: -1002.504708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.504708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.504708 (E_RNA) where: Base-Base interactions energy: -587.317 where: short stacking energy: -264.233 Base-Backbone interact. energy: 0.413 local terms energy: -271.600252 where: bonds (distance) C4'-P energy: -46.968 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -60.321 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -76.039 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -918.768868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.768868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.568868 (E_RNA) where: Base-Base interactions energy: -530.185 where: short stacking energy: -221.982 Base-Backbone interact. energy: -1.507 local terms energy: -244.876437 where: bonds (distance) C4'-P energy: -53.030 bonds (distance) P-C4' energy: -56.743 flat angles C4'-P-C4' energy: -48.024 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -55.740 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -823.174990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.174990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.974990 (E_RNA) where: Base-Base interactions energy: -457.838 where: short stacking energy: -200.666 Base-Backbone interact. energy: 0.830 local terms energy: -223.967816 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -901.218796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.218796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.618796 (E_RNA) where: Base-Base interactions energy: -507.845 where: short stacking energy: -213.043 Base-Backbone interact. energy: -1.374 local terms energy: -253.398953 where: bonds (distance) C4'-P energy: -51.122 bonds (distance) P-C4' energy: -53.985 flat angles C4'-P-C4' energy: -51.745 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -61.128 Dist. restrs. and SS energy: -138.600 (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: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -798.265859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.265859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.065859 (E_RNA) where: Base-Base interactions energy: -417.659 where: short stacking energy: -176.613 Base-Backbone interact. energy: -0.772 local terms energy: -237.634261 where: bonds (distance) C4'-P energy: -54.482 bonds (distance) P-C4' energy: -56.442 flat angles C4'-P-C4' energy: -48.236 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -765.098746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.098746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.898746 (E_RNA) where: Base-Base interactions energy: -405.373 where: short stacking energy: -169.475 Base-Backbone interact. energy: -1.372 local terms energy: -216.153809 where: bonds (distance) C4'-P energy: -52.364 bonds (distance) P-C4' energy: -50.219 flat angles C4'-P-C4' energy: -53.517 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -33.247 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -736.701117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.701117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.101117 (E_RNA) where: Base-Base interactions energy: -389.988 where: short stacking energy: -158.909 Base-Backbone interact. energy: 2.712 local terms energy: -210.825059 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -42.383 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1068.355152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.355152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.955152 (E_RNA) where: Base-Base interactions energy: -628.521 where: short stacking energy: -272.404 Base-Backbone interact. energy: -0.809 local terms energy: -298.625426 where: bonds (distance) C4'-P energy: -57.537 bonds (distance) P-C4' energy: -54.351 flat angles C4'-P-C4' energy: -65.461 flat angles P-C4'-P energy: -39.193 tors. eta vs tors. theta energy: -82.083 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1051.183963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.183963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.983963 (E_RNA) where: Base-Base interactions energy: -607.280 where: short stacking energy: -274.130 Base-Backbone interact. energy: -1.111 local terms energy: -300.593327 where: bonds (distance) C4'-P energy: -52.470 bonds (distance) P-C4' energy: -64.379 flat angles C4'-P-C4' energy: -61.003 flat angles P-C4'-P energy: -44.643 tors. eta vs tors. theta energy: -78.099 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1050.727836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.727836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.327836 (E_RNA) where: Base-Base interactions energy: -624.681 where: short stacking energy: -287.232 Base-Backbone interact. energy: -0.482 local terms energy: -285.164429 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -68.677 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -78.707 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -967.869013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.869013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.469013 (E_RNA) where: Base-Base interactions energy: -556.740 where: short stacking energy: -255.110 Base-Backbone interact. energy: -0.780 local terms energy: -269.949437 where: bonds (distance) C4'-P energy: -52.399 bonds (distance) P-C4' energy: -56.137 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -79.862 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -951.165164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.165164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.565164 (E_RNA) where: Base-Base interactions energy: -557.719 where: short stacking energy: -248.941 Base-Backbone interact. energy: -0.465 local terms energy: -254.381204 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -46.131 flat angles C4'-P-C4' energy: -60.588 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -71.100 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -827.128700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.128700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.528700 (E_RNA) where: Base-Base interactions energy: -438.778 where: short stacking energy: -193.944 Base-Backbone interact. energy: -0.564 local terms energy: -249.186361 where: bonds (distance) C4'-P energy: -48.757 bonds (distance) P-C4' energy: -55.434 flat angles C4'-P-C4' energy: -65.520 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -939.569691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.569691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.969691 (E_RNA) where: Base-Base interactions energy: -536.680 where: short stacking energy: -243.407 Base-Backbone interact. energy: -0.426 local terms energy: -263.864242 where: bonds (distance) C4'-P energy: -55.224 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -52.976 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -76.160 Dist. restrs. and SS energy: -138.600 (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: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -815.106956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.106956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.706956 (E_RNA) where: Base-Base interactions energy: -429.202 where: short stacking energy: -174.631 Base-Backbone interact. energy: -0.427 local terms energy: -254.077838 where: bonds (distance) C4'-P energy: -51.081 bonds (distance) P-C4' energy: -53.590 flat angles C4'-P-C4' energy: -61.676 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -52.222 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -764.450877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.450877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.450877 (E_RNA) where: Base-Base interactions energy: -414.434 where: short stacking energy: -161.479 Base-Backbone interact. energy: 1.149 local terms energy: -207.166105 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -50.177 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -759.123682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.123682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.523682 (E_RNA) where: Base-Base interactions energy: -414.003 where: short stacking energy: -168.225 Base-Backbone interact. energy: -0.630 local terms energy: -205.890500 where: bonds (distance) C4'-P energy: -46.497 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -52.320 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -34.193 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1068.694878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.694878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.494878 (E_RNA) where: Base-Base interactions energy: -625.871 where: short stacking energy: -278.243 Base-Backbone interact. energy: -0.085 local terms energy: -300.538816 where: bonds (distance) C4'-P energy: -54.056 bonds (distance) P-C4' energy: -58.038 flat angles C4'-P-C4' energy: -60.619 flat angles P-C4'-P energy: -45.049 tors. eta vs tors. theta energy: -82.777 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1047.735713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.735713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.735713 (E_RNA) where: Base-Base interactions energy: -615.294 where: short stacking energy: -267.387 Base-Backbone interact. energy: -0.977 local terms energy: -287.464413 where: bonds (distance) C4'-P energy: -56.975 bonds (distance) P-C4' energy: -58.559 flat angles C4'-P-C4' energy: -61.569 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -72.943 Dist. restrs. and SS energy: -144.000 (S_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: 481 Temperature: 1.000000 Total energy: -1033.573128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.573128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.573128 (E_RNA) where: Base-Base interactions energy: -606.940 where: short stacking energy: -263.470 Base-Backbone interact. energy: -1.631 local terms energy: -281.002263 where: bonds (distance) C4'-P energy: -50.021 bonds (distance) P-C4' energy: -53.838 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -47.474 tors. eta vs tors. theta energy: -75.114 Dist. restrs. and SS energy: -144.000 (S_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: 481 Temperature: 1.050000 Total energy: -992.429120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.429120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.429120 (E_RNA) where: Base-Base interactions energy: -578.166 where: short stacking energy: -262.224 Base-Backbone interact. energy: -0.339 local terms energy: -269.924144 where: bonds (distance) C4'-P energy: -52.197 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -58.577 flat angles P-C4'-P energy: -45.365 tors. eta vs tors. theta energy: -70.059 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -962.300748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.300748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.100748 (E_RNA) where: Base-Base interactions energy: -535.037 where: short stacking energy: -229.353 Base-Backbone interact. energy: 0.088 local terms energy: -285.151573 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -59.654 flat angles C4'-P-C4' energy: -56.040 flat angles P-C4'-P energy: -48.633 tors. eta vs tors. theta energy: -73.151 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -923.810466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.810466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.610466 (E_RNA) where: Base-Base interactions energy: -533.943 where: short stacking energy: -239.342 Base-Backbone interact. energy: -0.581 local terms energy: -247.086394 where: bonds (distance) C4'-P energy: -52.786 bonds (distance) P-C4' energy: -35.978 flat angles C4'-P-C4' energy: -55.162 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -72.180 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -872.534165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.534165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.934165 (E_RNA) where: Base-Base interactions energy: -489.054 where: short stacking energy: -206.669 Base-Backbone interact. energy: 0.866 local terms energy: -245.746013 where: bonds (distance) C4'-P energy: -49.820 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -59.771 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -62.575 Dist. restrs. and SS energy: -138.600 (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: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -793.490071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.490071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.890071 (E_RNA) where: Base-Base interactions energy: -424.575 where: short stacking energy: -186.815 Base-Backbone interact. energy: -1.446 local terms energy: -228.868673 where: bonds (distance) C4'-P energy: -57.180 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -49.188 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -744.268060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.268060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.668060 (E_RNA) where: Base-Base interactions energy: -392.884 where: short stacking energy: -151.180 Base-Backbone interact. energy: -0.009 local terms energy: -212.775000 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -62.758 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -27.884 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -754.367650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.367650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.767650 (E_RNA) where: Base-Base interactions energy: -404.370 where: short stacking energy: -173.892 Base-Backbone interact. energy: -1.097 local terms energy: -210.300704 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -54.808 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1069.824554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.824554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.624554 (E_RNA) where: Base-Base interactions energy: -633.336 where: short stacking energy: -276.192 Base-Backbone interact. energy: -0.130 local terms energy: -294.158638 where: bonds (distance) C4'-P energy: -55.372 bonds (distance) P-C4' energy: -54.351 flat angles C4'-P-C4' energy: -56.593 flat angles P-C4'-P energy: -46.798 tors. eta vs tors. theta energy: -81.045 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1042.535190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.535190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.535190 (E_RNA) where: Base-Base interactions energy: -600.103 where: short stacking energy: -246.743 Base-Backbone interact. energy: 1.076 local terms energy: -299.508588 where: bonds (distance) C4'-P energy: -63.069 bonds (distance) P-C4' energy: -55.490 flat angles C4'-P-C4' energy: -65.069 flat angles P-C4'-P energy: -41.311 tors. eta vs tors. theta energy: -74.570 Dist. restrs. and SS energy: -144.000 (S_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: 482 Temperature: 1.000000 Total energy: -1044.076990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.076990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.076990 (E_RNA) where: Base-Base interactions energy: -604.014 where: short stacking energy: -267.708 Base-Backbone interact. energy: -1.943 local terms energy: -294.119915 where: bonds (distance) C4'-P energy: -60.476 bonds (distance) P-C4' energy: -58.187 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -43.943 tors. eta vs tors. theta energy: -84.321 Dist. restrs. and SS energy: -144.000 (S_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: 482 Temperature: 1.050000 Total energy: -963.099879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.099879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.699879 (E_RNA) where: Base-Base interactions energy: -568.685 where: short stacking energy: -238.247 Base-Backbone interact. energy: -0.250 local terms energy: -253.764496 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -47.761 flat angles C4'-P-C4' energy: -59.132 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -64.718 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -949.336191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.336191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.336191 (E_RNA) where: Base-Base interactions energy: -528.051 where: short stacking energy: -220.503 Base-Backbone interact. energy: -1.131 local terms energy: -276.154271 where: bonds (distance) C4'-P energy: -49.112 bonds (distance) P-C4' energy: -57.952 flat angles C4'-P-C4' energy: -65.046 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -64.965 Dist. restrs. and SS energy: -144.000 (S_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: 482 Temperature: 1.150000 Total energy: -919.689258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.689258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.889258 (E_RNA) where: Base-Base interactions energy: -521.701 where: short stacking energy: -225.057 Base-Backbone interact. energy: -0.303 local terms energy: -260.885119 where: bonds (distance) C4'-P energy: -55.218 bonds (distance) P-C4' energy: -50.882 flat angles C4'-P-C4' energy: -52.077 flat angles P-C4'-P energy: -35.727 tors. eta vs tors. theta energy: -66.982 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -865.779207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.779207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.179207 (E_RNA) where: Base-Base interactions energy: -471.120 where: short stacking energy: -212.052 Base-Backbone interact. energy: 0.383 local terms energy: -256.442204 where: bonds (distance) C4'-P energy: -49.699 bonds (distance) P-C4' energy: -54.943 flat angles C4'-P-C4' energy: -52.911 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -61.862 Dist. restrs. and SS energy: -138.600 (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: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -789.332512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.332512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.932512 (E_RNA) where: Base-Base interactions energy: -439.144 where: short stacking energy: -179.621 Base-Backbone interact. energy: -1.369 local terms energy: -208.419320 where: bonds (distance) C4'-P energy: -46.546 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -751.696953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.696953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.296953 (E_RNA) where: Base-Base interactions energy: -417.254 where: short stacking energy: -175.074 Base-Backbone interact. energy: 6.341 local terms energy: -200.383332 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -53.630 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: -140.400 (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: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -769.948802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.948802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.948802 (E_RNA) where: Base-Base interactions energy: -419.007 where: short stacking energy: -170.142 Base-Backbone interact. energy: 0.009 local terms energy: -206.950393 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -49.443 flat angles P-C4'-P energy: -39.020 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1082.025750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.025750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.025750 (E_RNA) where: Base-Base interactions energy: -630.294 where: short stacking energy: -265.541 Base-Backbone interact. energy: 0.348 local terms energy: -308.079831 where: bonds (distance) C4'-P energy: -55.845 bonds (distance) P-C4' energy: -58.817 flat angles C4'-P-C4' energy: -63.951 flat angles P-C4'-P energy: -43.611 tors. eta vs tors. theta energy: -85.855 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1060.589379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.589379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.389379 (E_RNA) where: Base-Base interactions energy: -621.531 where: short stacking energy: -280.345 Base-Backbone interact. energy: 0.228 local terms energy: -297.086145 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -59.674 flat angles C4'-P-C4' energy: -67.657 flat angles P-C4'-P energy: -43.905 tors. eta vs tors. theta energy: -81.442 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1031.867152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.867152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.667152 (E_RNA) where: Base-Base interactions energy: -594.443 where: short stacking energy: -275.359 Base-Backbone interact. energy: -2.462 local terms energy: -292.761316 where: bonds (distance) C4'-P energy: -51.438 bonds (distance) P-C4' energy: -56.737 flat angles C4'-P-C4' energy: -60.125 flat angles P-C4'-P energy: -40.977 tors. eta vs tors. theta energy: -83.485 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -966.420656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.420656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.420656 (E_RNA) where: Base-Base interactions energy: -559.369 where: short stacking energy: -240.147 Base-Backbone interact. energy: 3.201 local terms energy: -266.251865 where: bonds (distance) C4'-P energy: -56.057 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -62.689 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -64.940 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -952.522072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.522072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.122072 (E_RNA) where: Base-Base interactions energy: -535.348 where: short stacking energy: -250.071 Base-Backbone interact. energy: 0.492 local terms energy: -277.265874 where: bonds (distance) C4'-P energy: -52.774 bonds (distance) P-C4' energy: -61.861 flat angles C4'-P-C4' energy: -59.689 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -76.164 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -939.657486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.657486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.457486 (E_RNA) where: Base-Base interactions energy: -535.479 where: short stacking energy: -232.571 Base-Backbone interact. energy: -1.372 local terms energy: -260.606414 where: bonds (distance) C4'-P energy: -52.977 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -56.761 flat angles P-C4'-P energy: -37.158 tors. eta vs tors. theta energy: -63.158 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -862.041554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.041554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.841554 (E_RNA) where: Base-Base interactions energy: -481.477 where: short stacking energy: -201.057 Base-Backbone interact. energy: 3.701 local terms energy: -242.065554 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -57.632 flat angles C4'-P-C4' energy: -52.756 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -60.576 Dist. restrs. and SS energy: -142.200 (S_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: 483 Temperature: 1.250000 Total energy: -814.886711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.886711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.686711 (E_RNA) where: Base-Base interactions energy: -440.312 where: short stacking energy: -185.627 Base-Backbone interact. energy: -0.343 local terms energy: -232.032559 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -766.357214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.357214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.557214 (E_RNA) where: Base-Base interactions energy: -418.738 where: short stacking energy: -186.217 Base-Backbone interact. energy: 0.584 local terms energy: -211.402839 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -40.923 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -739.596853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.596853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.996853 (E_RNA) where: Base-Base interactions energy: -406.607 where: short stacking energy: -162.631 Base-Backbone interact. energy: 0.625 local terms energy: -195.015319 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -52.170 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1077.021604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.021604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.021604 (E_RNA) where: Base-Base interactions energy: -630.730 where: short stacking energy: -282.690 Base-Backbone interact. energy: -0.755 local terms energy: -301.536162 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -58.940 flat angles C4'-P-C4' energy: -71.643 flat angles P-C4'-P energy: -43.611 tors. eta vs tors. theta energy: -86.011 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1071.864330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.864330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.864330 (E_RNA) where: Base-Base interactions energy: -609.736 where: short stacking energy: -283.312 Base-Backbone interact. energy: -0.925 local terms energy: -317.203125 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -61.309 flat angles C4'-P-C4' energy: -67.931 flat angles P-C4'-P energy: -50.110 tors. eta vs tors. theta energy: -90.671 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1034.460369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.460369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.460369 (E_RNA) where: Base-Base interactions energy: -598.542 where: short stacking energy: -253.307 Base-Backbone interact. energy: -0.913 local terms energy: -291.005228 where: bonds (distance) C4'-P energy: -60.036 bonds (distance) P-C4' energy: -61.518 flat angles C4'-P-C4' energy: -55.857 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -73.992 Dist. restrs. and SS energy: -144.000 (S_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: 484 Temperature: 1.050000 Total energy: -972.698456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.698456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.498456 (E_RNA) where: Base-Base interactions energy: -562.743 where: short stacking energy: -236.719 Base-Backbone interact. energy: -0.831 local terms energy: -266.923732 where: bonds (distance) C4'-P energy: -55.776 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -44.338 tors. eta vs tors. theta energy: -65.103 Dist. restrs. and SS energy: -142.200 (S_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: 484 Temperature: 1.100000 Total energy: -950.908321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.908321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.908321 (E_RNA) where: Base-Base interactions energy: -530.058 where: short stacking energy: -235.659 Base-Backbone interact. energy: -0.264 local terms energy: -276.585874 where: bonds (distance) C4'-P energy: -52.535 bonds (distance) P-C4' energy: -52.567 flat angles C4'-P-C4' energy: -57.178 flat angles P-C4'-P energy: -48.064 tors. eta vs tors. theta energy: -66.242 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -933.621772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.621772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.221772 (E_RNA) where: Base-Base interactions energy: -536.481 where: short stacking energy: -229.743 Base-Backbone interact. energy: 1.348 local terms energy: -258.088770 where: bonds (distance) C4'-P energy: -56.615 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -57.514 flat angles P-C4'-P energy: -38.821 tors. eta vs tors. theta energy: -67.844 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -870.138649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.138649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.938649 (E_RNA) where: Base-Base interactions energy: -491.865 where: short stacking energy: -209.364 Base-Backbone interact. energy: 1.130 local terms energy: -237.204361 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -52.955 flat angles P-C4'-P energy: -37.450 tors. eta vs tors. theta energy: -58.333 Dist. restrs. and SS energy: -142.200 (S_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: 484 Temperature: 1.250000 Total energy: -833.541249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.541249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.541249 (E_RNA) where: Base-Base interactions energy: -460.647 where: short stacking energy: -194.743 Base-Backbone interact. energy: 0.037 local terms energy: -228.931316 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -52.590 flat angles P-C4'-P energy: -40.439 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: -144.000 (S_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: 484 Temperature: 1.300000 Total energy: -749.493770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.493770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.893770 (E_RNA) where: Base-Base interactions energy: -407.265 where: short stacking energy: -181.413 Base-Backbone interact. energy: 1.191 local terms energy: -213.819963 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -53.615 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -38.845 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -723.934152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.934152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.134152 (E_RNA) where: Base-Base interactions energy: -409.366 where: short stacking energy: -164.585 Base-Backbone interact. energy: 4.306 local terms energy: -191.073795 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -56.794 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1087.673286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.673286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.673286 (E_RNA) where: Base-Base interactions energy: -641.953 where: short stacking energy: -289.312 Base-Backbone interact. energy: 0.762 local terms energy: -302.482154 where: bonds (distance) C4'-P energy: -61.109 bonds (distance) P-C4' energy: -55.591 flat angles C4'-P-C4' energy: -65.097 flat angles P-C4'-P energy: -38.401 tors. eta vs tors. theta energy: -82.284 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1067.305173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.305173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.105173 (E_RNA) where: Base-Base interactions energy: -624.323 where: short stacking energy: -272.313 Base-Backbone interact. energy: -1.651 local terms energy: -299.131320 where: bonds (distance) C4'-P energy: -51.665 bonds (distance) P-C4' energy: -56.446 flat angles C4'-P-C4' energy: -65.701 flat angles P-C4'-P energy: -41.972 tors. eta vs tors. theta energy: -83.347 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1054.156885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.156885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.556885 (E_RNA) where: Base-Base interactions energy: -615.826 where: short stacking energy: -274.651 Base-Backbone interact. energy: -0.817 local terms energy: -298.913314 where: bonds (distance) C4'-P energy: -50.025 bonds (distance) P-C4' energy: -57.317 flat angles C4'-P-C4' energy: -65.134 flat angles P-C4'-P energy: -43.209 tors. eta vs tors. theta energy: -83.228 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -988.752519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.752519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.152519 (E_RNA) where: Base-Base interactions energy: -569.977 where: short stacking energy: -245.321 Base-Backbone interact. energy: -0.566 local terms energy: -279.609819 where: bonds (distance) C4'-P energy: -60.338 bonds (distance) P-C4' energy: -55.802 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -72.828 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -941.040512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.040512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.640512 (E_RNA) where: Base-Base interactions energy: -535.124 where: short stacking energy: -226.101 Base-Backbone interact. energy: -1.598 local terms energy: -263.918125 where: bonds (distance) C4'-P energy: -52.993 bonds (distance) P-C4' energy: -51.824 flat angles C4'-P-C4' energy: -53.080 flat angles P-C4'-P energy: -43.789 tors. eta vs tors. theta energy: -62.233 Dist. restrs. and SS energy: -140.400 (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: 485 Temperature: 1.150000 Total energy: -923.215554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.215554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.015554 (E_RNA) where: Base-Base interactions energy: -523.388 where: short stacking energy: -241.709 Base-Backbone interact. energy: -0.922 local terms energy: -256.705093 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -56.324 flat angles P-C4'-P energy: -42.789 tors. eta vs tors. theta energy: -72.944 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -861.119233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.119233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.919233 (E_RNA) where: Base-Base interactions energy: -491.501 where: short stacking energy: -213.831 Base-Backbone interact. energy: 0.109 local terms energy: -227.526523 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -52.648 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -56.098 Dist. restrs. and SS energy: -142.200 (S_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: 485 Temperature: 1.250000 Total energy: -807.675201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.675201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.275201 (E_RNA) where: Base-Base interactions energy: -439.109 where: short stacking energy: -181.271 Base-Backbone interact. energy: 4.454 local terms energy: -232.620690 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -63.239 flat angles P-C4'-P energy: -38.868 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -778.581282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.581282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.381282 (E_RNA) where: Base-Base interactions energy: -426.608 where: short stacking energy: -168.100 Base-Backbone interact. energy: 2.612 local terms energy: -212.385576 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -45.981 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -745.398368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.398368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.798368 (E_RNA) where: Base-Base interactions energy: -411.863 where: short stacking energy: -169.386 Base-Backbone interact. energy: -2.883 local terms energy: -192.051994 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -44.083 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1086.138571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.138571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.938571 (E_RNA) where: Base-Base interactions energy: -633.545 where: short stacking energy: -283.672 Base-Backbone interact. energy: -1.149 local terms energy: -309.244938 where: bonds (distance) C4'-P energy: -57.773 bonds (distance) P-C4' energy: -61.822 flat angles C4'-P-C4' energy: -61.003 flat angles P-C4'-P energy: -46.663 tors. eta vs tors. theta energy: -81.983 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1074.117002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.117002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.117002 (E_RNA) where: Base-Base interactions energy: -623.829 where: short stacking energy: -286.133 Base-Backbone interact. energy: -2.127 local terms energy: -304.160803 where: bonds (distance) C4'-P energy: -60.744 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -62.657 flat angles P-C4'-P energy: -46.594 tors. eta vs tors. theta energy: -85.732 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1034.193347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.193347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.993347 (E_RNA) where: Base-Base interactions energy: -602.585 where: short stacking energy: -263.819 Base-Backbone interact. energy: 0.184 local terms energy: -289.593214 where: bonds (distance) C4'-P energy: -55.206 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -62.465 flat angles P-C4'-P energy: -42.987 tors. eta vs tors. theta energy: -77.815 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1000.800671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.800671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.800671 (E_RNA) where: Base-Base interactions energy: -567.536 where: short stacking energy: -261.150 Base-Backbone interact. energy: -0.924 local terms energy: -288.340151 where: bonds (distance) C4'-P energy: -56.525 bonds (distance) P-C4' energy: -61.250 flat angles C4'-P-C4' energy: -58.657 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -72.941 Dist. restrs. and SS energy: -144.000 (S_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: 486 Temperature: 1.100000 Total energy: -933.468075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.468075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.468075 (E_RNA) where: Base-Base interactions energy: -534.351 where: short stacking energy: -229.473 Base-Backbone interact. energy: -0.112 local terms energy: -255.004209 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -55.111 flat angles P-C4'-P energy: -40.045 tors. eta vs tors. theta energy: -72.065 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -920.079842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.079842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.079842 (E_RNA) where: Base-Base interactions energy: -513.271 where: short stacking energy: -230.931 Base-Backbone interact. energy: 1.654 local terms energy: -264.462355 where: bonds (distance) C4'-P energy: -48.179 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -57.208 flat angles P-C4'-P energy: -41.891 tors. eta vs tors. theta energy: -67.631 Dist. restrs. and SS energy: -144.000 (S_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: -868.889565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.889565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.689565 (E_RNA) where: Base-Base interactions energy: -490.647 where: short stacking energy: -211.928 Base-Backbone interact. energy: -1.034 local terms energy: -235.008618 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -60.826 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -53.173 Dist. restrs. and SS energy: -142.200 (S_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: -807.775526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.775526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.375526 (E_RNA) where: Base-Base interactions energy: -443.899 where: short stacking energy: -198.066 Base-Backbone interact. energy: 0.566 local terms energy: -224.042136 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -50.933 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -777.638355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.638355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.438355 (E_RNA) where: Base-Base interactions energy: -411.624 where: short stacking energy: -153.926 Base-Backbone interact. energy: 0.860 local terms energy: -224.674574 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -57.254 flat angles P-C4'-P energy: -38.610 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -731.383538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.383538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.183538 (E_RNA) where: Base-Base interactions energy: -391.021 where: short stacking energy: -161.359 Base-Backbone interact. energy: -1.311 local terms energy: -196.851734 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -29.405 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1092.248094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.248094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.248094 (E_RNA) where: Base-Base interactions energy: -640.252 where: short stacking energy: -286.967 Base-Backbone interact. energy: 1.263 local terms energy: -309.259082 where: bonds (distance) C4'-P energy: -63.122 bonds (distance) P-C4' energy: -63.296 flat angles C4'-P-C4' energy: -64.531 flat angles P-C4'-P energy: -41.302 tors. eta vs tors. theta energy: -77.009 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1052.943543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.943543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.543543 (E_RNA) where: Base-Base interactions energy: -610.233 where: short stacking energy: -274.158 Base-Backbone interact. energy: -0.370 local terms energy: -301.940955 where: bonds (distance) C4'-P energy: -51.861 bonds (distance) P-C4' energy: -63.866 flat angles C4'-P-C4' energy: -63.447 flat angles P-C4'-P energy: -47.730 tors. eta vs tors. theta energy: -75.036 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1031.872451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.872451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.872451 (E_RNA) where: Base-Base interactions energy: -586.673 where: short stacking energy: -262.018 Base-Backbone interact. energy: -0.726 local terms energy: -300.473748 where: bonds (distance) C4'-P energy: -54.522 bonds (distance) P-C4' energy: -57.355 flat angles C4'-P-C4' energy: -64.133 flat angles P-C4'-P energy: -43.082 tors. eta vs tors. theta energy: -81.383 Dist. restrs. and SS energy: -144.000 (S_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: 487 Temperature: 1.050000 Total energy: -968.851274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.851274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.451274 (E_RNA) where: Base-Base interactions energy: -549.788 where: short stacking energy: -242.376 Base-Backbone interact. energy: -1.323 local terms energy: -277.340309 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -48.787 flat angles C4'-P-C4' energy: -64.445 flat angles P-C4'-P energy: -42.685 tors. eta vs tors. theta energy: -74.403 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -941.467983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.467983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.267983 (E_RNA) where: Base-Base interactions energy: -538.912 where: short stacking energy: -215.203 Base-Backbone interact. energy: -0.008 local terms energy: -260.348354 where: bonds (distance) C4'-P energy: -52.041 bonds (distance) P-C4' energy: -50.373 flat angles C4'-P-C4' energy: -58.798 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -68.589 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -901.590847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.590847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.190847 (E_RNA) where: Base-Base interactions energy: -513.994 where: short stacking energy: -214.929 Base-Backbone interact. energy: 0.995 local terms energy: -248.191949 where: bonds (distance) C4'-P energy: -51.473 bonds (distance) P-C4' energy: -50.304 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -54.993 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -880.694808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.694808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.294808 (E_RNA) where: Base-Base interactions energy: -501.860 where: short stacking energy: -204.547 Base-Backbone interact. energy: -0.494 local terms energy: -237.940097 where: bonds (distance) C4'-P energy: -49.906 bonds (distance) P-C4' energy: -54.341 flat angles C4'-P-C4' energy: -53.858 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: -140.400 (S_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: -819.599474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.599474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.399474 (E_RNA) where: Base-Base interactions energy: -455.899 where: short stacking energy: -198.689 Base-Backbone interact. energy: -1.838 local terms energy: -219.662590 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -51.168 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -753.353689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.353689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.953689 (E_RNA) where: Base-Base interactions energy: -399.364 where: short stacking energy: -161.584 Base-Backbone interact. energy: 0.629 local terms energy: -214.218868 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -54.563 flat angles C4'-P-C4' energy: -56.679 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -42.870 Dist. restrs. and SS energy: -140.400 (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: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -754.470526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.470526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.470526 (E_RNA) where: Base-Base interactions energy: -419.088 where: short stacking energy: -157.038 Base-Backbone interact. energy: 0.834 local terms energy: -192.216529 where: bonds (distance) C4'-P energy: -45.017 bonds (distance) P-C4' energy: -39.800 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1071.761491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.761491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.761491 (E_RNA) where: Base-Base interactions energy: -628.849 where: short stacking energy: -277.049 Base-Backbone interact. energy: -2.682 local terms energy: -296.230798 where: bonds (distance) C4'-P energy: -53.179 bonds (distance) P-C4' energy: -62.158 flat angles C4'-P-C4' energy: -58.165 flat angles P-C4'-P energy: -46.271 tors. eta vs tors. theta energy: -76.458 Dist. restrs. and SS energy: -144.000 (S_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: 488 Temperature: 0.950000 Total energy: -1083.136235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.136235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.136235 (E_RNA) where: Base-Base interactions energy: -645.468 where: short stacking energy: -291.648 Base-Backbone interact. energy: -0.747 local terms energy: -292.921308 where: bonds (distance) C4'-P energy: -50.161 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -64.764 flat angles P-C4'-P energy: -50.086 tors. eta vs tors. theta energy: -80.991 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1026.728231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.728231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.528231 (E_RNA) where: Base-Base interactions energy: -578.877 where: short stacking energy: -272.441 Base-Backbone interact. energy: -0.055 local terms energy: -305.595753 where: bonds (distance) C4'-P energy: -57.023 bonds (distance) P-C4' energy: -51.541 flat angles C4'-P-C4' energy: -63.680 flat angles P-C4'-P energy: -45.332 tors. eta vs tors. theta energy: -88.020 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -983.790748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.790748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.790748 (E_RNA) where: Base-Base interactions energy: -551.159 where: short stacking energy: -245.338 Base-Backbone interact. energy: -0.030 local terms energy: -288.602636 where: bonds (distance) C4'-P energy: -59.454 bonds (distance) P-C4' energy: -57.567 flat angles C4'-P-C4' energy: -63.602 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -71.698 Dist. restrs. and SS energy: -144.000 (S_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: 488 Temperature: 1.100000 Total energy: -944.412097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.412097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.012097 (E_RNA) where: Base-Base interactions energy: -535.923 where: short stacking energy: -237.184 Base-Backbone interact. energy: 1.621 local terms energy: -269.709661 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -58.888 flat angles C4'-P-C4' energy: -56.796 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -74.448 Dist. restrs. and SS energy: -140.400 (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: 488 Temperature: 1.150000 Total energy: -916.514673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.514673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.314673 (E_RNA) where: Base-Base interactions energy: -521.108 where: short stacking energy: -218.600 Base-Backbone interact. energy: -1.450 local terms energy: -251.757031 where: bonds (distance) C4'-P energy: -50.366 bonds (distance) P-C4' energy: -51.240 flat angles C4'-P-C4' energy: -61.768 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -59.123 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -824.818953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.818953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.818953 (E_RNA) where: Base-Base interactions energy: -427.781 where: short stacking energy: -185.561 Base-Backbone interact. energy: -2.548 local terms energy: -250.490141 where: bonds (distance) C4'-P energy: -56.546 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -38.721 tors. eta vs tors. theta energy: -53.745 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -809.611620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.611620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.611620 (E_RNA) where: Base-Base interactions energy: -449.736 where: short stacking energy: -195.344 Base-Backbone interact. energy: -1.473 local terms energy: -214.402462 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -58.374 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: -144.000 (S_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: 488 Temperature: 1.300000 Total energy: -747.764367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.764367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.164367 (E_RNA) where: Base-Base interactions energy: -397.728 where: short stacking energy: -166.136 Base-Backbone interact. energy: 1.800 local terms energy: -213.236877 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -762.104635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.104635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.504635 (E_RNA) where: Base-Base interactions energy: -403.067 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.614 local terms energy: -219.823492 where: bonds (distance) C4'-P energy: -57.796 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1079.751487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.751487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.551487 (E_RNA) where: Base-Base interactions energy: -629.119 where: short stacking energy: -277.284 Base-Backbone interact. energy: -0.806 local terms energy: -307.626161 where: bonds (distance) C4'-P energy: -51.589 bonds (distance) P-C4' energy: -57.320 flat angles C4'-P-C4' energy: -67.677 flat angles P-C4'-P energy: -44.717 tors. eta vs tors. theta energy: -86.323 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1072.015848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.015848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.015848 (E_RNA) where: Base-Base interactions energy: -625.178 where: short stacking energy: -272.354 Base-Backbone interact. energy: -0.984 local terms energy: -301.853353 where: bonds (distance) C4'-P energy: -59.703 bonds (distance) P-C4' energy: -55.313 flat angles C4'-P-C4' energy: -61.519 flat angles P-C4'-P energy: -42.507 tors. eta vs tors. theta energy: -82.812 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1017.196301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.196301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.796301 (E_RNA) where: Base-Base interactions energy: -594.232 where: short stacking energy: -276.718 Base-Backbone interact. energy: -0.309 local terms energy: -282.255558 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -58.559 flat angles C4'-P-C4' energy: -58.804 flat angles P-C4'-P energy: -41.594 tors. eta vs tors. theta energy: -81.496 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -986.121584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.121584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.921584 (E_RNA) where: Base-Base interactions energy: -567.465 where: short stacking energy: -261.115 Base-Backbone interact. energy: 0.664 local terms energy: -277.119800 where: bonds (distance) C4'-P energy: -49.251 bonds (distance) P-C4' energy: -54.104 flat angles C4'-P-C4' energy: -60.765 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -76.389 Dist. restrs. and SS energy: -142.200 (S_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: 489 Temperature: 1.100000 Total energy: -947.791560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.791560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.591560 (E_RNA) where: Base-Base interactions energy: -540.744 where: short stacking energy: -230.764 Base-Backbone interact. energy: -0.582 local terms energy: -264.265067 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -57.036 flat angles P-C4'-P energy: -51.768 tors. eta vs tors. theta energy: -65.995 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -896.685970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.685970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.285970 (E_RNA) where: Base-Base interactions energy: -490.176 where: short stacking energy: -207.196 Base-Backbone interact. energy: -0.910 local terms energy: -265.199719 where: bonds (distance) C4'-P energy: -50.509 bonds (distance) P-C4' energy: -63.606 flat angles C4'-P-C4' energy: -57.987 flat angles P-C4'-P energy: -31.849 tors. eta vs tors. theta energy: -61.248 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -846.381620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.381620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.381620 (E_RNA) where: Base-Base interactions energy: -452.733 where: short stacking energy: -200.808 Base-Backbone interact. energy: -1.773 local terms energy: -247.875191 where: bonds (distance) C4'-P energy: -52.754 bonds (distance) P-C4' energy: -56.374 flat angles C4'-P-C4' energy: -46.310 flat angles P-C4'-P energy: -34.835 tors. eta vs tors. theta energy: -57.602 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -848.053109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.053109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.853109 (E_RNA) where: Base-Base interactions energy: -472.379 where: short stacking energy: -195.698 Base-Backbone interact. energy: 1.008 local terms energy: -234.481315 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -51.579 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -58.278 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -760.229961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.229961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.029961 (E_RNA) where: Base-Base interactions energy: -406.639 where: short stacking energy: -178.118 Base-Backbone interact. energy: -0.164 local terms energy: -211.226747 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -43.729 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -773.375762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.375762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.175762 (E_RNA) where: Base-Base interactions energy: -411.342 where: short stacking energy: -158.422 Base-Backbone interact. energy: -0.169 local terms energy: -219.664590 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -57.926 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -42.298 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1090.073449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.073449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.873449 (E_RNA) where: Base-Base interactions energy: -644.338 where: short stacking energy: -272.052 Base-Backbone interact. energy: 0.290 local terms energy: -303.824713 where: bonds (distance) C4'-P energy: -59.062 bonds (distance) P-C4' energy: -53.040 flat angles C4'-P-C4' energy: -64.237 flat angles P-C4'-P energy: -39.459 tors. eta vs tors. theta energy: -88.027 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1063.433693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.433693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.233693 (E_RNA) where: Base-Base interactions energy: -614.338 where: short stacking energy: -279.101 Base-Backbone interact. energy: -1.715 local terms energy: -305.180839 where: bonds (distance) C4'-P energy: -50.616 bonds (distance) P-C4' energy: -62.285 flat angles C4'-P-C4' energy: -66.393 flat angles P-C4'-P energy: -41.596 tors. eta vs tors. theta energy: -84.291 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1013.372647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.372647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.972647 (E_RNA) where: Base-Base interactions energy: -576.618 where: short stacking energy: -266.643 Base-Backbone interact. energy: 0.749 local terms energy: -297.102968 where: bonds (distance) C4'-P energy: -55.907 bonds (distance) P-C4' energy: -61.377 flat angles C4'-P-C4' energy: -59.201 flat angles P-C4'-P energy: -43.715 tors. eta vs tors. theta energy: -76.903 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -979.804000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.804000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.804000 (E_RNA) where: Base-Base interactions energy: -558.271 where: short stacking energy: -250.247 Base-Backbone interact. energy: -0.192 local terms energy: -277.340595 where: bonds (distance) C4'-P energy: -50.307 bonds (distance) P-C4' energy: -55.510 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -39.220 tors. eta vs tors. theta energy: -79.829 Dist. restrs. and SS energy: -144.000 (S_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: 490 Temperature: 1.100000 Total energy: -929.880582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.880582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.280582 (E_RNA) where: Base-Base interactions energy: -534.850 where: short stacking energy: -236.084 Base-Backbone interact. energy: -0.196 local terms energy: -256.235086 where: bonds (distance) C4'-P energy: -47.366 bonds (distance) P-C4' energy: -53.747 flat angles C4'-P-C4' energy: -58.098 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -65.575 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -902.892147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.892147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.092147 (E_RNA) where: Base-Base interactions energy: -531.827 where: short stacking energy: -228.419 Base-Backbone interact. energy: -1.273 local terms energy: -232.991891 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -47.904 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -64.659 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -875.524823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.524823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.324823 (E_RNA) where: Base-Base interactions energy: -480.093 where: short stacking energy: -210.589 Base-Backbone interact. energy: 3.011 local terms energy: -256.242786 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -50.566 flat angles C4'-P-C4' energy: -58.501 flat angles P-C4'-P energy: -39.209 tors. eta vs tors. theta energy: -66.026 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -838.790471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.790471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.390471 (E_RNA) where: Base-Base interactions energy: -467.944 where: short stacking energy: -206.432 Base-Backbone interact. energy: -1.125 local terms energy: -229.321653 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -40.967 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -68.821 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -791.548806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.548806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.348806 (E_RNA) where: Base-Base interactions energy: -422.430 where: short stacking energy: -192.191 Base-Backbone interact. energy: 0.601 local terms energy: -227.519892 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -60.257 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -44.103 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -732.613131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.613131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.013131 (E_RNA) where: Base-Base interactions energy: -408.801 where: short stacking energy: -165.086 Base-Backbone interact. energy: -0.368 local terms energy: -184.844366 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1094.499274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.499274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.299274 (E_RNA) where: Base-Base interactions energy: -657.303 where: short stacking energy: -292.025 Base-Backbone interact. energy: -0.520 local terms energy: -294.476016 where: bonds (distance) C4'-P energy: -55.215 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -65.024 flat angles P-C4'-P energy: -43.285 tors. eta vs tors. theta energy: -82.548 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1067.117285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.117285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.917285 (E_RNA) where: Base-Base interactions energy: -626.070 where: short stacking energy: -276.337 Base-Backbone interact. energy: 0.155 local terms energy: -299.001353 where: bonds (distance) C4'-P energy: -49.256 bonds (distance) P-C4' energy: -54.033 flat angles C4'-P-C4' energy: -58.611 flat angles P-C4'-P energy: -48.708 tors. eta vs tors. theta energy: -88.393 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1004.394097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.394097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.994097 (E_RNA) where: Base-Base interactions energy: -579.365 where: short stacking energy: -261.783 Base-Backbone interact. energy: -1.255 local terms energy: -283.374641 where: bonds (distance) C4'-P energy: -54.410 bonds (distance) P-C4' energy: -51.287 flat angles C4'-P-C4' energy: -60.441 flat angles P-C4'-P energy: -41.243 tors. eta vs tors. theta energy: -75.993 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -994.115418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.115418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.915418 (E_RNA) where: Base-Base interactions energy: -575.543 where: short stacking energy: -265.795 Base-Backbone interact. energy: -0.603 local terms energy: -275.769785 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -53.077 flat angles C4'-P-C4' energy: -57.528 flat angles P-C4'-P energy: -44.857 tors. eta vs tors. theta energy: -76.953 Dist. restrs. and SS energy: -142.200 (S_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: 491 Temperature: 1.100000 Total energy: -938.013444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.013444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.613444 (E_RNA) where: Base-Base interactions energy: -537.897 where: short stacking energy: -237.850 Base-Backbone interact. energy: -0.316 local terms energy: -259.401279 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -49.596 flat angles C4'-P-C4' energy: -54.391 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -72.673 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -891.200845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.200845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.200845 (E_RNA) where: Base-Base interactions energy: -487.133 where: short stacking energy: -212.166 Base-Backbone interact. energy: 0.658 local terms energy: -260.725832 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -58.734 flat angles C4'-P-C4' energy: -57.997 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -59.884 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -910.607889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.607889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.607889 (E_RNA) where: Base-Base interactions energy: -530.284 where: short stacking energy: -236.716 Base-Backbone interact. energy: -0.886 local terms energy: -235.437142 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -51.494 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -66.461 Dist. restrs. and SS energy: -144.000 (S_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: 491 Temperature: 1.250000 Total energy: -777.865760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.865760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.065760 (E_RNA) where: Base-Base interactions energy: -417.671 where: short stacking energy: -170.378 Base-Backbone interact. energy: -0.294 local terms energy: -223.100785 where: bonds (distance) C4'-P energy: -51.696 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -44.708 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -821.232877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.232877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.032877 (E_RNA) where: Base-Base interactions energy: -448.668 where: short stacking energy: -193.881 Base-Backbone interact. energy: -0.245 local terms energy: -230.119834 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -50.177 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -771.608466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.608466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.008466 (E_RNA) where: Base-Base interactions energy: -421.963 where: short stacking energy: -168.115 Base-Backbone interact. energy: -0.438 local terms energy: -210.607489 where: bonds (distance) C4'-P energy: -47.881 bonds (distance) P-C4' energy: -54.384 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1088.702438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.702438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.502438 (E_RNA) where: Base-Base interactions energy: -643.106 where: short stacking energy: -273.031 Base-Backbone interact. energy: -1.437 local terms energy: -301.959071 where: bonds (distance) C4'-P energy: -58.137 bonds (distance) P-C4' energy: -54.163 flat angles C4'-P-C4' energy: -65.005 flat angles P-C4'-P energy: -43.043 tors. eta vs tors. theta energy: -81.612 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1066.371538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.371538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.371538 (E_RNA) where: Base-Base interactions energy: -617.574 where: short stacking energy: -269.976 Base-Backbone interact. energy: -0.688 local terms energy: -304.109288 where: bonds (distance) C4'-P energy: -56.354 bonds (distance) P-C4' energy: -57.045 flat angles C4'-P-C4' energy: -60.044 flat angles P-C4'-P energy: -46.999 tors. eta vs tors. theta energy: -83.666 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1016.314016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.314016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.114016 (E_RNA) where: Base-Base interactions energy: -587.090 where: short stacking energy: -264.496 Base-Backbone interact. energy: -0.633 local terms energy: -286.391450 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -59.985 flat angles C4'-P-C4' energy: -63.151 flat angles P-C4'-P energy: -44.324 tors. eta vs tors. theta energy: -81.687 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -989.319472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.319472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.919472 (E_RNA) where: Base-Base interactions energy: -573.913 where: short stacking energy: -237.107 Base-Backbone interact. energy: -0.260 local terms energy: -274.745754 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -58.165 flat angles C4'-P-C4' energy: -58.827 flat angles P-C4'-P energy: -43.654 tors. eta vs tors. theta energy: -69.651 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -927.400704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.400704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.000704 (E_RNA) where: Base-Base interactions energy: -537.384 where: short stacking energy: -225.354 Base-Backbone interact. energy: 1.639 local terms energy: -251.255714 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -48.835 flat angles C4'-P-C4' energy: -53.910 flat angles P-C4'-P energy: -37.854 tors. eta vs tors. theta energy: -67.491 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -915.074770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.074770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.274770 (E_RNA) where: Base-Base interactions energy: -523.565 where: short stacking energy: -238.368 Base-Backbone interact. energy: -0.673 local terms energy: -254.037040 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -55.699 flat angles P-C4'-P energy: -41.162 tors. eta vs tors. theta energy: -72.697 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -839.131959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.131959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.131959 (E_RNA) where: Base-Base interactions energy: -454.535 where: short stacking energy: -202.947 Base-Backbone interact. energy: -0.845 local terms energy: -248.751107 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -49.888 flat angles C4'-P-C4' energy: -64.894 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -57.318 Dist. restrs. and SS energy: -135.000 (S_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: 492 Temperature: 1.250000 Total energy: -793.955154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.955154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.955154 (E_RNA) where: Base-Base interactions energy: -417.841 where: short stacking energy: -180.749 Base-Backbone interact. energy: -2.541 local terms energy: -229.573177 where: bonds (distance) C4'-P energy: -52.755 bonds (distance) P-C4' energy: -50.495 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: -144.000 (S_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: 492 Temperature: 1.300000 Total energy: -774.209609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.209609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.209609 (E_RNA) where: Base-Base interactions energy: -415.074 where: short stacking energy: -185.259 Base-Backbone interact. energy: 1.856 local terms energy: -216.991361 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -40.464 tors. eta vs tors. theta energy: -43.293 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -777.102961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.102961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.302961 (E_RNA) where: Base-Base interactions energy: -415.143 where: short stacking energy: -188.364 Base-Backbone interact. energy: 0.621 local terms energy: -225.781279 where: bonds (distance) C4'-P energy: -48.587 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -51.074 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1095.949600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.949600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.949600 (E_RNA) where: Base-Base interactions energy: -639.548 where: short stacking energy: -281.213 Base-Backbone interact. energy: -0.982 local terms energy: -311.419637 where: bonds (distance) C4'-P energy: -56.885 bonds (distance) P-C4' energy: -59.617 flat angles C4'-P-C4' energy: -60.852 flat angles P-C4'-P energy: -49.900 tors. eta vs tors. theta energy: -84.166 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1075.822039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.822039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.622039 (E_RNA) where: Base-Base interactions energy: -632.556 where: short stacking energy: -296.191 Base-Backbone interact. energy: -1.400 local terms energy: -299.666742 where: bonds (distance) C4'-P energy: -52.905 bonds (distance) P-C4' energy: -55.271 flat angles C4'-P-C4' energy: -62.439 flat angles P-C4'-P energy: -43.346 tors. eta vs tors. theta energy: -85.705 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1026.377908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.377908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.377908 (E_RNA) where: Base-Base interactions energy: -583.689 where: short stacking energy: -259.275 Base-Backbone interact. energy: -0.798 local terms energy: -297.890598 where: bonds (distance) C4'-P energy: -55.415 bonds (distance) P-C4' energy: -56.849 flat angles C4'-P-C4' energy: -61.432 flat angles P-C4'-P energy: -43.701 tors. eta vs tors. theta energy: -80.494 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -968.815676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.815676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.815676 (E_RNA) where: Base-Base interactions energy: -538.301 where: short stacking energy: -231.496 Base-Backbone interact. energy: -0.502 local terms energy: -286.012868 where: bonds (distance) C4'-P energy: -54.998 bonds (distance) P-C4' energy: -57.985 flat angles C4'-P-C4' energy: -62.065 flat angles P-C4'-P energy: -46.736 tors. eta vs tors. theta energy: -64.228 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -930.547026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.547026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.347026 (E_RNA) where: Base-Base interactions energy: -510.434 where: short stacking energy: -218.007 Base-Backbone interact. energy: 0.946 local terms energy: -278.859143 where: bonds (distance) C4'-P energy: -54.313 bonds (distance) P-C4' energy: -54.323 flat angles C4'-P-C4' energy: -63.444 flat angles P-C4'-P energy: -39.511 tors. eta vs tors. theta energy: -67.268 Dist. restrs. and SS energy: -142.200 (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: 493 Temperature: 1.150000 Total energy: -918.069417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.069417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.069417 (E_RNA) where: Base-Base interactions energy: -520.434 where: short stacking energy: -233.095 Base-Backbone interact. energy: -0.192 local terms energy: -253.443616 where: bonds (distance) C4'-P energy: -56.307 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -60.562 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -65.775 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -834.296739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.296739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.096739 (E_RNA) where: Base-Base interactions energy: -454.072 where: short stacking energy: -191.291 Base-Backbone interact. energy: -0.933 local terms energy: -237.091399 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -60.967 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -42.701 Dist. restrs. and SS energy: -142.200 (S_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: 493 Temperature: 1.250000 Total energy: -784.792611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.792611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.192611 (E_RNA) where: Base-Base interactions energy: -417.070 where: short stacking energy: -173.566 Base-Backbone interact. energy: -0.557 local terms energy: -228.565673 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -60.966 flat angles C4'-P-C4' energy: -46.764 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -782.877910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.877910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.477910 (E_RNA) where: Base-Base interactions energy: -418.210 where: short stacking energy: -179.451 Base-Backbone interact. energy: -0.902 local terms energy: -223.365822 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -58.043 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -771.853627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.853627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.453627 (E_RNA) where: Base-Base interactions energy: -403.902 where: short stacking energy: -164.733 Base-Backbone interact. energy: -1.366 local terms energy: -226.185915 where: bonds (distance) C4'-P energy: -55.314 bonds (distance) P-C4' energy: -53.656 flat angles C4'-P-C4' energy: -53.997 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1105.439637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.439637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.439637 (E_RNA) where: Base-Base interactions energy: -653.100 where: short stacking energy: -284.239 Base-Backbone interact. energy: -1.096 local terms energy: -307.242942 where: bonds (distance) C4'-P energy: -56.619 bonds (distance) P-C4' energy: -62.352 flat angles C4'-P-C4' energy: -66.071 flat angles P-C4'-P energy: -38.505 tors. eta vs tors. theta energy: -83.695 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1058.676797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.676797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.676797 (E_RNA) where: Base-Base interactions energy: -632.674 where: short stacking energy: -295.057 Base-Backbone interact. energy: -0.079 local terms energy: -281.923597 where: bonds (distance) C4'-P energy: -53.036 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -59.545 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -87.571 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -1035.428420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.428420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.028420 (E_RNA) where: Base-Base interactions energy: -580.521 where: short stacking energy: -266.450 Base-Backbone interact. energy: -1.002 local terms energy: -313.505837 where: bonds (distance) C4'-P energy: -54.225 bonds (distance) P-C4' energy: -55.250 flat angles C4'-P-C4' energy: -68.624 flat angles P-C4'-P energy: -48.802 tors. eta vs tors. theta energy: -86.605 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -988.720804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.720804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.920804 (E_RNA) where: Base-Base interactions energy: -574.629 where: short stacking energy: -265.165 Base-Backbone interact. energy: 1.575 local terms energy: -278.866744 where: bonds (distance) C4'-P energy: -55.877 bonds (distance) P-C4' energy: -55.128 flat angles C4'-P-C4' energy: -58.336 flat angles P-C4'-P energy: -37.529 tors. eta vs tors. theta energy: -71.997 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -978.980050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.980050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.180050 (E_RNA) where: Base-Base interactions energy: -551.008 where: short stacking energy: -255.983 Base-Backbone interact. energy: -1.651 local terms energy: -289.521324 where: bonds (distance) C4'-P energy: -53.717 bonds (distance) P-C4' energy: -58.981 flat angles C4'-P-C4' energy: -58.463 flat angles P-C4'-P energy: -38.895 tors. eta vs tors. theta energy: -79.465 Dist. restrs. and SS energy: -136.800 (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: 7 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -915.260653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.260653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.260653 (E_RNA) where: Base-Base interactions energy: -513.964 where: short stacking energy: -234.994 Base-Backbone interact. energy: -0.351 local terms energy: -256.946007 where: bonds (distance) C4'-P energy: -51.284 bonds (distance) P-C4' energy: -53.696 flat angles C4'-P-C4' energy: -54.273 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -68.164 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -846.569443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.569443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.169443 (E_RNA) where: Base-Base interactions energy: -461.975 where: short stacking energy: -189.381 Base-Backbone interact. energy: 2.525 local terms energy: -246.718976 where: bonds (distance) C4'-P energy: -60.690 bonds (distance) P-C4' energy: -54.848 flat angles C4'-P-C4' energy: -48.067 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: -140.400 (S_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: 494 Temperature: 1.250000 Total energy: -796.225738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.225738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.025738 (E_RNA) where: Base-Base interactions energy: -426.400 where: short stacking energy: -199.465 Base-Backbone interact. energy: -0.176 local terms energy: -227.450013 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -60.849 flat angles P-C4'-P energy: -38.030 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -757.490194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.490194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.490194 (E_RNA) where: Base-Base interactions energy: -417.115 where: short stacking energy: -161.916 Base-Backbone interact. energy: -0.529 local terms energy: -195.846106 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -773.320967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.320967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.120967 (E_RNA) where: Base-Base interactions energy: -434.536 where: short stacking energy: -198.251 Base-Backbone interact. energy: 3.019 local terms energy: -199.604566 where: bonds (distance) C4'-P energy: -46.012 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -52.674 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -44.503 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1095.815375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.815375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.615375 (E_RNA) where: Base-Base interactions energy: -641.111 where: short stacking energy: -289.591 Base-Backbone interact. energy: -1.362 local terms energy: -311.141936 where: bonds (distance) C4'-P energy: -59.749 bonds (distance) P-C4' energy: -55.765 flat angles C4'-P-C4' energy: -64.960 flat angles P-C4'-P energy: -45.696 tors. eta vs tors. theta energy: -84.971 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1053.554644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.554644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.554644 (E_RNA) where: Base-Base interactions energy: -603.417 where: short stacking energy: -263.327 Base-Backbone interact. energy: -0.762 local terms energy: -305.375349 where: bonds (distance) C4'-P energy: -57.630 bonds (distance) P-C4' energy: -59.251 flat angles C4'-P-C4' energy: -66.936 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -84.178 Dist. restrs. and SS energy: -144.000 (S_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: 495 Temperature: 1.000000 Total energy: -1066.064588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.064588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.064588 (E_RNA) where: Base-Base interactions energy: -615.971 where: short stacking energy: -276.530 Base-Backbone interact. energy: -0.318 local terms energy: -305.775272 where: bonds (distance) C4'-P energy: -62.802 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -65.833 flat angles P-C4'-P energy: -44.792 tors. eta vs tors. theta energy: -84.758 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1000.337327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.337327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.337327 (E_RNA) where: Base-Base interactions energy: -572.725 where: short stacking energy: -263.265 Base-Backbone interact. energy: 0.311 local terms energy: -283.923136 where: bonds (distance) C4'-P energy: -55.643 bonds (distance) P-C4' energy: -50.953 flat angles C4'-P-C4' energy: -60.637 flat angles P-C4'-P energy: -35.673 tors. eta vs tors. theta energy: -81.017 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -959.239631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.239631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.639631 (E_RNA) where: Base-Base interactions energy: -544.867 where: short stacking energy: -230.872 Base-Backbone interact. energy: -0.277 local terms energy: -275.495708 where: bonds (distance) C4'-P energy: -55.503 bonds (distance) P-C4' energy: -46.196 flat angles C4'-P-C4' energy: -59.493 flat angles P-C4'-P energy: -42.809 tors. eta vs tors. theta energy: -71.494 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -916.353232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.353232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.153232 (E_RNA) where: Base-Base interactions energy: -526.506 where: short stacking energy: -234.440 Base-Backbone interact. energy: 0.706 local terms energy: -248.352479 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -48.129 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -72.056 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -851.294033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.294033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.894033 (E_RNA) where: Base-Base interactions energy: -474.160 where: short stacking energy: -214.529 Base-Backbone interact. energy: -3.165 local terms energy: -233.569463 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -55.219 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: -140.400 (S_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: 495 Temperature: 1.250000 Total energy: -856.382273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.382273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.382273 (E_RNA) where: Base-Base interactions energy: -480.376 where: short stacking energy: -198.229 Base-Backbone interact. energy: -0.834 local terms energy: -240.172104 where: bonds (distance) C4'-P energy: -50.454 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -55.307 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -62.755 Dist. restrs. and SS energy: -135.000 (S_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: 495 Temperature: 1.300000 Total energy: -758.968036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.968036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.968036 (E_RNA) where: Base-Base interactions energy: -399.536 where: short stacking energy: -168.744 Base-Backbone interact. energy: -0.545 local terms energy: -214.886697 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -774.958113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.958113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.158113 (E_RNA) where: Base-Base interactions energy: -416.741 where: short stacking energy: -193.792 Base-Backbone interact. energy: -0.111 local terms energy: -221.306055 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -48.885 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1092.510823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.510823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.310823 (E_RNA) where: Base-Base interactions energy: -633.914 where: short stacking energy: -273.181 Base-Backbone interact. energy: -0.849 local terms energy: -315.547907 where: bonds (distance) C4'-P energy: -59.914 bonds (distance) P-C4' energy: -60.498 flat angles C4'-P-C4' energy: -64.266 flat angles P-C4'-P energy: -44.640 tors. eta vs tors. theta energy: -86.230 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1047.732481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.732481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.132481 (E_RNA) where: Base-Base interactions energy: -597.502 where: short stacking energy: -277.449 Base-Backbone interact. energy: -1.014 local terms energy: -310.617157 where: bonds (distance) C4'-P energy: -58.822 bonds (distance) P-C4' energy: -54.739 flat angles C4'-P-C4' energy: -66.589 flat angles P-C4'-P energy: -43.637 tors. eta vs tors. theta energy: -86.830 Dist. restrs. and SS energy: -138.600 (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: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1043.982903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.982903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.782902 (E_RNA) where: Base-Base interactions energy: -600.897 where: short stacking energy: -259.690 Base-Backbone interact. energy: -2.501 local terms energy: -298.385429 where: bonds (distance) C4'-P energy: -53.224 bonds (distance) P-C4' energy: -54.160 flat angles C4'-P-C4' energy: -62.609 flat angles P-C4'-P energy: -44.744 tors. eta vs tors. theta energy: -83.650 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -989.630568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.630568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.630568 (E_RNA) where: Base-Base interactions energy: -559.163 where: short stacking energy: -236.057 Base-Backbone interact. energy: -1.475 local terms energy: -284.992268 where: bonds (distance) C4'-P energy: -55.210 bonds (distance) P-C4' energy: -51.062 flat angles C4'-P-C4' energy: -64.829 flat angles P-C4'-P energy: -41.562 tors. eta vs tors. theta energy: -72.330 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -968.589266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.589266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.189266 (E_RNA) where: Base-Base interactions energy: -541.952 where: short stacking energy: -254.676 Base-Backbone interact. energy: 1.373 local terms energy: -287.609862 where: bonds (distance) C4'-P energy: -49.668 bonds (distance) P-C4' energy: -50.108 flat angles C4'-P-C4' energy: -67.898 flat angles P-C4'-P energy: -40.459 tors. eta vs tors. theta energy: -79.477 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -887.573084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.573084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.573084 (E_RNA) where: Base-Base interactions energy: -502.655 where: short stacking energy: -215.834 Base-Backbone interact. energy: -2.309 local terms energy: -247.608876 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -56.894 flat angles C4'-P-C4' energy: -54.202 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -59.646 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -849.856435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.856435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.456435 (E_RNA) where: Base-Base interactions energy: -469.921 where: short stacking energy: -204.380 Base-Backbone interact. energy: -1.555 local terms energy: -237.980702 where: bonds (distance) C4'-P energy: -56.607 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -51.544 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -59.382 Dist. restrs. and SS energy: -140.400 (S_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: 496 Temperature: 1.250000 Total energy: -854.848956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.848956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.248956 (E_RNA) where: Base-Base interactions energy: -471.157 where: short stacking energy: -189.409 Base-Backbone interact. energy: 0.406 local terms energy: -245.498459 where: bonds (distance) C4'-P energy: -52.171 bonds (distance) P-C4' energy: -56.946 flat angles C4'-P-C4' energy: -50.332 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -778.801700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.801700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.601700 (E_RNA) where: Base-Base interactions energy: -431.715 where: short stacking energy: -186.798 Base-Backbone interact. energy: -0.986 local terms energy: -203.900643 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -50.755 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -739.041634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.041634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.441634 (E_RNA) where: Base-Base interactions energy: -387.281 where: short stacking energy: -166.684 Base-Backbone interact. energy: -0.438 local terms energy: -221.722598 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -55.570 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -44.170 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1088.321544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.321544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.321544 (E_RNA) where: Base-Base interactions energy: -642.095 where: short stacking energy: -274.956 Base-Backbone interact. energy: -0.546 local terms energy: -301.680523 where: bonds (distance) C4'-P energy: -60.443 bonds (distance) P-C4' energy: -59.751 flat angles C4'-P-C4' energy: -59.437 flat angles P-C4'-P energy: -38.033 tors. eta vs tors. theta energy: -84.016 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -1055.374762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.374762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.974762 (E_RNA) where: Base-Base interactions energy: -613.537 where: short stacking energy: -259.497 Base-Backbone interact. energy: -0.127 local terms energy: -301.310625 where: bonds (distance) C4'-P energy: -54.350 bonds (distance) P-C4' energy: -52.088 flat angles C4'-P-C4' energy: -63.364 flat angles P-C4'-P energy: -44.628 tors. eta vs tors. theta energy: -86.880 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1033.837549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.837549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.837549 (E_RNA) where: Base-Base interactions energy: -601.541 where: short stacking energy: -269.809 Base-Backbone interact. energy: -0.480 local terms energy: -287.816240 where: bonds (distance) C4'-P energy: -51.763 bonds (distance) P-C4' energy: -53.009 flat angles C4'-P-C4' energy: -60.507 flat angles P-C4'-P energy: -43.099 tors. eta vs tors. theta energy: -79.439 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -990.618292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.618292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.618292 (E_RNA) where: Base-Base interactions energy: -565.813 where: short stacking energy: -250.739 Base-Backbone interact. energy: -1.211 local terms energy: -279.593548 where: bonds (distance) C4'-P energy: -59.186 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -58.901 flat angles P-C4'-P energy: -37.626 tors. eta vs tors. theta energy: -74.886 Dist. restrs. and SS energy: -144.000 (S_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: 497 Temperature: 1.100000 Total energy: -961.240301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.240301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.240301 (E_RNA) where: Base-Base interactions energy: -549.335 where: short stacking energy: -228.123 Base-Backbone interact. energy: 1.599 local terms energy: -269.504099 where: bonds (distance) C4'-P energy: -46.699 bonds (distance) P-C4' energy: -51.950 flat angles C4'-P-C4' energy: -59.633 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -74.072 Dist. restrs. and SS energy: -144.000 (S_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: 497 Temperature: 1.150000 Total energy: -938.263537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.263537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.063537 (E_RNA) where: Base-Base interactions energy: -527.886 where: short stacking energy: -234.672 Base-Backbone interact. energy: 0.416 local terms energy: -268.593414 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -56.709 flat angles C4'-P-C4' energy: -55.681 flat angles P-C4'-P energy: -40.537 tors. eta vs tors. theta energy: -77.301 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -868.462925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.462925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.862925 (E_RNA) where: Base-Base interactions energy: -483.307 where: short stacking energy: -195.750 Base-Backbone interact. energy: 1.740 local terms energy: -248.295948 where: bonds (distance) C4'-P energy: -50.890 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -55.958 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -56.966 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -796.486393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.486393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.486393 (E_RNA) where: Base-Base interactions energy: -417.443 where: short stacking energy: -180.766 Base-Backbone interact. energy: 2.079 local terms energy: -237.122765 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -54.518 flat angles C4'-P-C4' energy: -54.442 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -56.588 Dist. restrs. and SS energy: -144.000 (S_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: 497 Temperature: 1.300000 Total energy: -823.885720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.885720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.885720 (E_RNA) where: Base-Base interactions energy: -459.601 where: short stacking energy: -176.203 Base-Backbone interact. energy: 1.139 local terms energy: -221.423093 where: bonds (distance) C4'-P energy: -50.690 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -47.462 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -752.510439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.510439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.710439 (E_RNA) where: Base-Base interactions energy: -411.844 where: short stacking energy: -175.434 Base-Backbone interact. energy: -1.520 local terms energy: -202.346199 where: bonds (distance) C4'-P energy: -49.688 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1097.474027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.474027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.274027 (E_RNA) where: Base-Base interactions energy: -644.103 where: short stacking energy: -283.812 Base-Backbone interact. energy: 1.165 local terms energy: -312.335932 where: bonds (distance) C4'-P energy: -60.482 bonds (distance) P-C4' energy: -58.790 flat angles C4'-P-C4' energy: -63.017 flat angles P-C4'-P energy: -44.781 tors. eta vs tors. theta energy: -85.265 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1055.283515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.283515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.083515 (E_RNA) where: Base-Base interactions energy: -604.770 where: short stacking energy: -272.232 Base-Backbone interact. energy: -0.579 local terms energy: -307.734158 where: bonds (distance) C4'-P energy: -52.315 bonds (distance) P-C4' energy: -62.524 flat angles C4'-P-C4' energy: -66.405 flat angles P-C4'-P energy: -44.720 tors. eta vs tors. theta energy: -81.771 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1043.620440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.620440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.620440 (E_RNA) where: Base-Base interactions energy: -594.178 where: short stacking energy: -268.120 Base-Backbone interact. energy: -0.835 local terms energy: -304.607268 where: bonds (distance) C4'-P energy: -55.480 bonds (distance) P-C4' energy: -59.441 flat angles C4'-P-C4' energy: -61.122 flat angles P-C4'-P energy: -44.436 tors. eta vs tors. theta energy: -84.128 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -978.427881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.427881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.827881 (E_RNA) where: Base-Base interactions energy: -549.194 where: short stacking energy: -248.960 Base-Backbone interact. energy: -1.984 local terms energy: -288.650468 where: bonds (distance) C4'-P energy: -49.084 bonds (distance) P-C4' energy: -57.503 flat angles C4'-P-C4' energy: -64.930 flat angles P-C4'-P energy: -42.755 tors. eta vs tors. theta energy: -74.379 Dist. restrs. and SS energy: -138.600 (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: 7 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -953.548658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.548658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.748658 (E_RNA) where: Base-Base interactions energy: -538.524 where: short stacking energy: -240.513 Base-Backbone interact. energy: -0.465 local terms energy: -277.760132 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -59.321 flat angles C4'-P-C4' energy: -62.959 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -74.809 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -953.103202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.103202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.503202 (E_RNA) where: Base-Base interactions energy: -548.353 where: short stacking energy: -245.678 Base-Backbone interact. energy: -0.770 local terms energy: -265.380243 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -54.995 flat angles C4'-P-C4' energy: -62.016 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -79.648 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -893.924318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.924318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.524318 (E_RNA) where: Base-Base interactions energy: -497.486 where: short stacking energy: -215.153 Base-Backbone interact. energy: 0.161 local terms energy: -256.199038 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -63.314 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -67.282 Dist. restrs. and SS energy: -140.400 (S_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: 498 Temperature: 1.250000 Total energy: -819.826876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.826876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.426876 (E_RNA) where: Base-Base interactions energy: -452.050 where: short stacking energy: -199.329 Base-Backbone interact. energy: -1.421 local terms energy: -225.956538 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -57.107 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -52.437 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -804.141410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.141410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.941410 (E_RNA) where: Base-Base interactions energy: -436.625 where: short stacking energy: -197.050 Base-Backbone interact. energy: -0.366 local terms energy: -224.950087 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -55.642 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -762.379858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.379858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.779858 (E_RNA) where: Base-Base interactions energy: -413.452 where: short stacking energy: -161.158 Base-Backbone interact. energy: 0.260 local terms energy: -210.587644 where: bonds (distance) C4'-P energy: -52.999 bonds (distance) P-C4' energy: -52.355 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -30.358 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1097.791268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.791268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.591268 (E_RNA) where: Base-Base interactions energy: -646.993 where: short stacking energy: -291.474 Base-Backbone interact. energy: 1.546 local terms energy: -310.144855 where: bonds (distance) C4'-P energy: -54.328 bonds (distance) P-C4' energy: -59.342 flat angles C4'-P-C4' energy: -67.617 flat angles P-C4'-P energy: -43.396 tors. eta vs tors. theta energy: -85.462 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1055.333852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.333852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.133852 (E_RNA) where: Base-Base interactions energy: -613.112 where: short stacking energy: -263.989 Base-Backbone interact. energy: -1.704 local terms energy: -298.318418 where: bonds (distance) C4'-P energy: -52.695 bonds (distance) P-C4' energy: -54.007 flat angles C4'-P-C4' energy: -63.609 flat angles P-C4'-P energy: -40.774 tors. eta vs tors. theta energy: -87.235 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1002.715281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.715281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.515281 (E_RNA) where: Base-Base interactions energy: -566.036 where: short stacking energy: -263.878 Base-Backbone interact. energy: -0.336 local terms energy: -294.143483 where: bonds (distance) C4'-P energy: -65.021 bonds (distance) P-C4' energy: -53.975 flat angles C4'-P-C4' energy: -59.490 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -78.507 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -956.886889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.886889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.886889 (E_RNA) where: Base-Base interactions energy: -540.198 where: short stacking energy: -241.222 Base-Backbone interact. energy: 0.131 local terms energy: -272.819803 where: bonds (distance) C4'-P energy: -46.546 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -62.873 flat angles P-C4'-P energy: -42.085 tors. eta vs tors. theta energy: -75.851 Dist. restrs. and SS energy: -144.000 (S_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: 499 Temperature: 1.100000 Total energy: -934.306683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.306683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.906683 (E_RNA) where: Base-Base interactions energy: -532.378 where: short stacking energy: -236.416 Base-Backbone interact. energy: -0.439 local terms energy: -261.089665 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -50.730 flat angles C4'-P-C4' energy: -59.485 flat angles P-C4'-P energy: -44.034 tors. eta vs tors. theta energy: -68.438 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -893.237732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.237732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.637732 (E_RNA) where: Base-Base interactions energy: -497.179 where: short stacking energy: -205.054 Base-Backbone interact. energy: -0.549 local terms energy: -256.910168 where: bonds (distance) C4'-P energy: -49.949 bonds (distance) P-C4' energy: -52.649 flat angles C4'-P-C4' energy: -58.072 flat angles P-C4'-P energy: -38.290 tors. eta vs tors. theta energy: -57.951 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -870.943421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.943421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.343421 (E_RNA) where: Base-Base interactions energy: -475.572 where: short stacking energy: -205.296 Base-Backbone interact. energy: -2.392 local terms energy: -254.379260 where: bonds (distance) C4'-P energy: -50.930 bonds (distance) P-C4' energy: -58.876 flat angles C4'-P-C4' energy: -61.091 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -57.294 Dist. restrs. and SS energy: -138.600 (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: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -811.224820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.224820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.824820 (E_RNA) where: Base-Base interactions energy: -438.783 where: short stacking energy: -200.079 Base-Backbone interact. energy: -0.703 local terms energy: -231.339199 where: bonds (distance) C4'-P energy: -52.995 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -58.308 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -804.446175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.446175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.246175 (E_RNA) where: Base-Base interactions energy: -432.919 where: short stacking energy: -185.370 Base-Backbone interact. energy: -0.349 local terms energy: -228.978000 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -53.539 flat angles C4'-P-C4' energy: -55.128 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -749.421605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.421605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.221605 (E_RNA) where: Base-Base interactions energy: -400.507 where: short stacking energy: -149.631 Base-Backbone interact. energy: -2.707 local terms energy: -204.007174 where: bonds (distance) C4'-P energy: -35.039 bonds (distance) P-C4' energy: -57.302 flat angles C4'-P-C4' energy: -47.531 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1085.688900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.688900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.688900 (E_RNA) where: Base-Base interactions energy: -633.079 where: short stacking energy: -273.355 Base-Backbone interact. energy: 0.500 local terms energy: -309.110025 where: bonds (distance) C4'-P energy: -62.499 bonds (distance) P-C4' energy: -56.184 flat angles C4'-P-C4' energy: -62.343 flat angles P-C4'-P energy: -47.741 tors. eta vs tors. theta energy: -80.343 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1055.119670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.119670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.919670 (E_RNA) where: Base-Base interactions energy: -629.682 where: short stacking energy: -268.723 Base-Backbone interact. energy: -0.884 local terms energy: -282.353606 where: bonds (distance) C4'-P energy: -56.280 bonds (distance) P-C4' energy: -50.993 flat angles C4'-P-C4' energy: -63.682 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -76.760 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1009.931338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.931338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.931338 (E_RNA) where: Base-Base interactions energy: -580.004 where: short stacking energy: -267.466 Base-Backbone interact. energy: -0.110 local terms energy: -285.817637 where: bonds (distance) C4'-P energy: -55.683 bonds (distance) P-C4' energy: -56.225 flat angles C4'-P-C4' energy: -57.279 flat angles P-C4'-P energy: -39.788 tors. eta vs tors. theta energy: -76.843 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -997.848384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.848384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.448384 (E_RNA) where: Base-Base interactions energy: -569.229 where: short stacking energy: -254.229 Base-Backbone interact. energy: -0.932 local terms energy: -287.287335 where: bonds (distance) C4'-P energy: -59.947 bonds (distance) P-C4' energy: -51.389 flat angles C4'-P-C4' energy: -59.171 flat angles P-C4'-P energy: -38.787 tors. eta vs tors. theta energy: -77.994 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -961.574059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.574059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.174059 (E_RNA) where: Base-Base interactions energy: -550.916 where: short stacking energy: -244.232 Base-Backbone interact. energy: 0.221 local terms energy: -270.479608 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -53.150 flat angles C4'-P-C4' energy: -55.806 flat angles P-C4'-P energy: -39.761 tors. eta vs tors. theta energy: -78.711 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -925.053197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.053197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.453197 (E_RNA) where: Base-Base interactions energy: -527.520 where: short stacking energy: -224.916 Base-Backbone interact. energy: -0.165 local terms energy: -258.767898 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -58.894 flat angles P-C4'-P energy: -40.340 tors. eta vs tors. theta energy: -62.336 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -839.030654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.030654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.830653 (E_RNA) where: Base-Base interactions energy: -466.873 where: short stacking energy: -206.743 Base-Backbone interact. energy: -1.132 local terms energy: -228.825642 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -47.980 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -54.612 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -807.007063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.007063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.807063 (E_RNA) where: Base-Base interactions energy: -443.936 where: short stacking energy: -191.376 Base-Backbone interact. energy: -1.161 local terms energy: -219.710302 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -53.719 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -768.157312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.157312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.357312 (E_RNA) where: Base-Base interactions energy: -423.185 where: short stacking energy: -178.730 Base-Backbone interact. energy: -0.047 local terms energy: -208.126078 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -773.447147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.447147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.047147 (E_RNA) where: Base-Base interactions energy: -414.884 where: short stacking energy: -174.849 Base-Backbone interact. energy: -0.510 local terms energy: -217.652706 where: bonds (distance) C4'-P energy: -51.690 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -41.651 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1071.910084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.910084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.910084 (E_RNA) where: Base-Base interactions energy: -635.171 where: short stacking energy: -268.969 Base-Backbone interact. energy: 0.122 local terms energy: -292.861406 where: bonds (distance) C4'-P energy: -52.040 bonds (distance) P-C4' energy: -53.089 flat angles C4'-P-C4' energy: -66.754 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -84.658 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1053.731440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.731440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.731440 (E_RNA) where: Base-Base interactions energy: -600.733 where: short stacking energy: -267.557 Base-Backbone interact. energy: 1.144 local terms energy: -310.143329 where: bonds (distance) C4'-P energy: -54.120 bonds (distance) P-C4' energy: -63.627 flat angles C4'-P-C4' energy: -69.066 flat angles P-C4'-P energy: -47.254 tors. eta vs tors. theta energy: -76.078 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1009.330912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.330912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.130912 (E_RNA) where: Base-Base interactions energy: -575.017 where: short stacking energy: -271.049 Base-Backbone interact. energy: -0.218 local terms energy: -291.895106 where: bonds (distance) C4'-P energy: -53.662 bonds (distance) P-C4' energy: -59.563 flat angles C4'-P-C4' energy: -64.812 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -82.160 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -1002.073750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.073750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.073750 (E_RNA) where: Base-Base interactions energy: -564.692 where: short stacking energy: -254.390 Base-Backbone interact. energy: 0.026 local terms energy: -293.407374 where: bonds (distance) C4'-P energy: -60.506 bonds (distance) P-C4' energy: -55.187 flat angles C4'-P-C4' energy: -66.347 flat angles P-C4'-P energy: -41.723 tors. eta vs tors. theta energy: -69.645 Dist. restrs. and SS energy: -144.000 (S_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: 501 Temperature: 1.100000 Total energy: -945.206761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.206761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.006761 (E_RNA) where: Base-Base interactions energy: -553.674 where: short stacking energy: -245.214 Base-Backbone interact. energy: 0.352 local terms energy: -249.684680 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -58.906 flat angles P-C4'-P energy: -39.490 tors. eta vs tors. theta energy: -65.663 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -935.021154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.021154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.621154 (E_RNA) where: Base-Base interactions energy: -540.520 where: short stacking energy: -244.792 Base-Backbone interact. energy: -0.711 local terms energy: -253.389807 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -56.702 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -74.904 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -834.501547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.501547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.701547 (E_RNA) where: Base-Base interactions energy: -440.517 where: short stacking energy: -180.024 Base-Backbone interact. energy: -0.397 local terms energy: -256.788040 where: bonds (distance) C4'-P energy: -57.491 bonds (distance) P-C4' energy: -56.975 flat angles C4'-P-C4' energy: -54.411 flat angles P-C4'-P energy: -36.094 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -848.061376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.061376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.861376 (E_RNA) where: Base-Base interactions energy: -480.597 where: short stacking energy: -203.690 Base-Backbone interact. energy: 1.359 local terms energy: -226.622634 where: bonds (distance) C4'-P energy: -50.099 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -47.227 flat angles P-C4'-P energy: -37.233 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -764.655925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.655925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.655925 (E_RNA) where: Base-Base interactions energy: -406.643 where: short stacking energy: -182.581 Base-Backbone interact. energy: -0.346 local terms energy: -213.666600 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -54.669 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -771.090549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.090549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.890549 (E_RNA) where: Base-Base interactions energy: -404.175 where: short stacking energy: -153.335 Base-Backbone interact. energy: 0.769 local terms energy: -225.484556 where: bonds (distance) C4'-P energy: -48.036 bonds (distance) P-C4' energy: -55.899 flat angles C4'-P-C4' energy: -53.866 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -31.770 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 10 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 43485293 moves confirmed later: 47912879 all moves confirmed: 91398172 percent of confirmed moves: 11.424772 current total energy: -1028.442768 recalc. total energy: -1028.442768 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 53947783 moves confirmed later: 61787583 all moves confirmed: 115735366 percent of confirmed moves: 14.466921 current total energy: -988.540000 recalc. total energy: -988.540000 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 59808324 moves confirmed later: 69887472 all moves confirmed: 129695796 percent of confirmed moves: 16.211975 current total energy: -947.927300 recalc. total energy: -947.927300 replica 8 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 57046571 moves confirmed later: 66122129 all moves confirmed: 123168700 percent of confirmed moves: 15.396088 current total energy: -920.005773 recalc. total energy: -920.005773 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 54300719 moves confirmed later: 62373855 all moves confirmed: 116674574 percent of confirmed moves: 14.584322 current total energy: -875.560748 recalc. total energy: -875.560748 replica 2 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 54820369 moves confirmed later: 62961109 all moves confirmed: 117781478 percent of confirmed moves: 14.722685 current total energy: -865.493390 recalc. total energy: -865.493390 replica 4 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 44854615 moves confirmed later: 49279251 all moves confirmed: 94133866 percent of confirmed moves: 11.766733 current total energy: -745.553232 recalc. total energy: -745.553232 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 50415442 moves confirmed later: 56848724 all moves confirmed: 107264166 percent of confirmed moves: 13.408021 current total energy: -702.335456 recalc. total energy: -702.335456 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 59368508 moves confirmed later: 69212568 all moves confirmed: 128581076 percent of confirmed moves: 16.072634 current total energy: -680.585524 recalc. total energy: -680.585524 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 59476046 moves confirmed later: 69545317 all moves confirmed: 129021363 percent of confirmed moves: 16.127670 current total energy: -695.678192 recalc. total energy: -695.678192 out arg RESULTS//1/vhl_zz6-bc048990_01 Time of doing 8000000 iterations: 13432.531 seconds